1-Hexadecene

Details

• Internal ID: 67acd52a-c2ce-49ba-953a-877693727a6b
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Unsaturated aliphatic hydrocarbons
• IUPAC Name: hexadec-1-ene
• SMILES (Canonical): CCCCCCCCCCCCCCC=C
• SMILES (Isomeric): CCCCCCCCCCCCCCC=C
• InChI: InChI=1S/C16H32/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3H,1,4-16H2,2H3
• InChI Key: GQEZCXVZFLOKMC-UHFFFAOYSA-N
• Popularity: 682 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₃₂
• Molecular Weight: 224.42 g/mol
• Exact Mass: 224.250401021 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 8.90
• Atomic LogP (AlogP): 6.26
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 13

Synonyms

• 629-73-2
• Hexadec-1-ene
• Cetene
• 1-Cetene
• Hexadecylene-1
• Cetylene
• 1-n-Hexadecene
• alpha-Hexadecene
• N-HEXADEC-1-ENE
• alpha-Hexadecylene
• Hexadecene
• Gulftene 16
• Dialene 16
• Hexadecene, 1-
• .alpha.-Hexadecene
• NSC 60602
• HSDB 5730
• EINECS 211-105-8
• UNII-97T015M2UX
• DTXSID1027269
• CHEBI:77507
• AI3-06556
• 97T015M2UX
• NSC-60602
• DTXCID507269
• UNII-38H8547VP0
• EC 211-105-8
• EINECS 248-131-4
• EC 248-131-4
• 26952-14-7
• Alkenes, C14-18 .alpha.-
• 1-Hexadecene, analytical standard
• Hexadecene-1
• ?1-Hexadecene
• Neodene 16
• MFCD00008991
• 1-Hexadecene, >=98.5%
• CHEMBL3182381
• N-HEXADEC-1-ENE [HSDB]
• NSC60602
• Tox21_202748
• 1-Hexadecene, technical grade, 92%
• AKOS015902424
• 38H8547VP0
• NCGC00260296-01
• CAS-629-73-2
• LS-74871
• 1-Hexadecene 10 microg/mL in Cyclohexane
• 1-Hexadecene, puriss., >=99.0% (GC)
• 1-(4-bromo-1-phenylbutyl)-4-fluorobenzene
• CS-0158002
• FT-0607883
• H0323
• H0610
• E81957
• Q27147084

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9906	99.06%
Caco-2	+	0.9144	91.44%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.4578	45.78%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	+	0.9249	92.49%
OATP1B3 inhibitior	+	0.9239	92.39%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6611	66.11%
P-glycoprotein inhibitior	-	0.9530	95.30%
P-glycoprotein substrate	-	0.9510	95.10%
CYP3A4 substrate	-	0.6997	69.97%
CYP2C9 substrate	-	0.8315	83.15%
CYP2D6 substrate	-	0.7358	73.58%
CYP3A4 inhibition	-	0.9832	98.32%
CYP2C9 inhibition	-	0.9157	91.57%
CYP2C19 inhibition	-	0.9190	91.90%
CYP2D6 inhibition	-	0.9426	94.26%
CYP1A2 inhibition	+	0.5418	54.18%
CYP2C8 inhibition	-	0.8997	89.97%
CYP inhibitory promiscuity	-	0.6838	68.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5800	58.00%
Carcinogenicity (trinary)	Non-required	0.5494	54.94%
Eye corrosion	+	0.9841	98.41%
Eye irritation	+	0.9711	97.11%
Skin irritation	+	0.8622	86.22%
Skin corrosion	-	0.9742	97.42%
Ames mutagenesis	-	1.0000	100.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4616	46.16%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5475	54.75%
skin sensitisation	+	0.9605	96.05%
Respiratory toxicity	-	0.9889	98.89%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.6384	63.84%
Acute Oral Toxicity (c)	III	0.6572	65.72%
Estrogen receptor binding	-	0.8682	86.82%
Androgen receptor binding	-	0.8512	85.12%
Thyroid receptor binding	-	0.4948	49.48%
Glucocorticoid receptor binding	-	0.6804	68.04%
Aromatase binding	-	0.8761	87.61%
PPAR gamma	-	0.6173	61.73%
Honey bee toxicity	-	0.9654	96.54%
Biodegradation	+	0.8250	82.50%
Crustacea aquatic toxicity	+	0.8700	87.00%
Fish aquatic toxicity	+	0.9955	99.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.47%	92.08%
CHEMBL240	Q12809	HERG	95.26%	89.76%
CHEMBL230	P35354	Cyclooxygenase-2	91.40%	89.63%
CHEMBL2581	P07339	Cathepsin D	90.78%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.99%	92.86%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	89.54%	85.94%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	89.21%	85.40%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.06%	97.29%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	88.64%	91.81%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.37%	99.17%
CHEMBL2885	P07451	Carbonic anhydrase III	87.83%	87.45%
CHEMBL221	P23219	Cyclooxygenase-1	86.18%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.65%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.98%	89.34%
CHEMBL2996	Q05655	Protein kinase C delta	80.95%	97.79%
CHEMBL1907	P15144	Aminopeptidase N	80.71%	93.31%

Plants that contains it

• Alpinia conchigera
• Angelica dahurica
• Artemisia capillaris
• Arum maculatum
• Carthamus tinctorius
• Centaurea armena
• Cirsium arvense
• Cirsium dipsacolepis
• Conioselinum anthriscoides
• Daphne odora
• Houttuynia cordata
• Ligusticum officinale
• Ligusticum striatum
• Nelumbo lutea
• Rhodiola crenulata
• Solanum stuckertii
• Trigonella foenum-graecum
• Vanilla madagascariensis
• Wurfbainia longiligularis
• Wurfbainia villosa
• Wurfbainia villosa var. xanthioides

Cross-Links

• PubChem: 12395
• NPASS: NPC179103
• LOTUS: LTS0222071
• wikiData: Q27147084