Citronellic acid

Details

• Internal ID: 9b4db945-aa7f-4cb1-ab58-6df2e1c9bdb8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
• IUPAC Name: 3,7-dimethyloct-6-enoic acid
• SMILES (Canonical): CC(CCC=C(C)C)CC(=O)O
• SMILES (Isomeric): CC(CCC=C(C)C)CC(=O)O
• InChI: InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)
• InChI Key: GJWSUKYXUMVMGX-UHFFFAOYSA-N
• Popularity: 107 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₂
• Molecular Weight: 170.25 g/mol
• Exact Mass: 170.130679813 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.00

Synonyms

• 502-47-6
• 3,7-dimethyloct-6-enoic acid
• 3,7-Dimethyl-6-octenoic acid
• Rhodinolic acid
• Rhodinic Acid
• 6-OCTENOIC ACID, 3,7-DIMETHYL-
• CITRONELLICACID
• FEMA No. 3142
• Citronellate
• 57030-77-0
• DTXSID1047106
• CHEBI:80507
• 1JJT408R87
• EINECS 207-939-7
• BRN 1722960
• Callitrol
• UNII-1JJT408R87
• (R)-3,7-dimethyl-6-octenoic acid
• MFCD00075195
• MFCD00002728
• Citronellic acid, 98%
• 4-02-00-01610 (Beilstein Handbook Reference)
• SCHEMBL193354
• CITRONELLIC ACID [FHFI]
• CITRONELLIC ACID [INCI]
• CHEMBL2288023
• DTXCID9027106
• 3,7-dimethyl-oct-6-enoic acid
• FEMA 3142
• 3(rs),7-dimethyl-6-octenoic acid
• STR02820
• Tox21_302694
• CITRONELLIC ACID, (+/-)-
• LMFA01020104
• AKOS015894379
• NCGC00256732-01
• CAS-502-47-6
• SY267119
• C1708
• CS-0173714
• FT-0623964
• FT-0634039
• FT-0693158
• FT-0772986
• 3,7-Dimethyl-6-octenoic acid, >=95%, FG
• D89451
• EN300-111384
• 3,7-Dimethyl-6-octenoic acid, natural, 97%, FG
• Q2182744
• Z1255423445

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	94.60%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	91.19%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.95%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.94%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.63%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.59%	93.56%
CHEMBL3776	Q14790	Caspase-8	83.52%	97.06%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.72%	89.34%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.87%	96.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.47%	96.47%

Plants that contains it

• Chamaecyparis obtusa
• Corymbia citriodora
• Daphne odora
• Eucalyptus camaldulensis
• Pelargonium graveolens
• Pelargonium vitifolium
• Thujopsis dolabrata

Cross-Links

• PubChem: 10402
• LOTUS: LTS0124944
• wikiData: Q2182744