(3R)-heptan-3-ol

Details

• Internal ID: a84ae750-92d8-4970-89b0-f9eaaac07f18
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: (3R)-heptan-3-ol
• SMILES (Canonical): CCCCC(CC)O
• SMILES (Isomeric): CCCC[C@@H](CC)O
• InChI: InChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3/t7-/m1/s1
• InChI Key: RZKSECIXORKHQS-SSDOTTSWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₆O
• Molecular Weight: 116.20 g/mol
• Exact Mass: 116.120115130 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 2.20

Synonyms

• 62701-49-9
• (r)-3-heptanol
• SCHEMBL7527598

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.71%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.25%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.00%	97.25%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.73%	92.86%
CHEMBL1907	P15144	Aminopeptidase N	90.08%	93.31%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.90%	97.29%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	89.87%	85.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.10%	99.17%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	83.97%	91.81%
CHEMBL2885	P07451	Carbonic anhydrase III	82.39%	87.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.30%	100.00%

Plants that contains it

• Vaccinium macrocarpon

Cross-Links

• PubChem: 6993462
• LOTUS: LTS0077092
• wikiData: Q105248425