octadeca-9,12,15-trienoic acid

C18H30O2 — CID 860

IUPACoctadeca-9,12,15-trienoic acid
SMILESCCC=CCC=CCC=CCCCCCCCC(=O)O
InChIInChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)
InChIKeyDTOSIQBPPRVQHS-UHFFFAOYSA-N
MW278.44 g/mol
LogP5.66
Rot. Bonds13

About octadeca-9,12,15-trienoic acid

octadeca-9,12,15-trienoic acid (PubChem CID 860) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is octadeca-9,12,15-trienoic acid.

Molecular Properties

Compound Nameoctadeca-9,12,15-trienoic acid
PubChem CID860
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Nameoctadeca-9,12,15-trienoic acid
SMILESCCC=CCC=CCC=CCCCCCCCC(=O)O
InChIInChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)
InChIKeyDTOSIQBPPRVQHS-UHFFFAOYSA-N
XLogP5.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Oleic Acid
CID 445639
Undecylenic Acid
CID 5634
Linolenic Acid
CID 5280934
Linoleic Acid
CID 5280450
Arachidonic Acid
CID 444899
Erucic Acid
CID 5281116
Ricinoleic Acid
CID 643684
Elaidic Acid
CID 637517
Palmitoleic Acid
CID 445638
Icosapent
CID 446284
Gamma-Linolenic acid
CID 5280933
Ethyl Oleate
CID 5363269

Frequently Asked Questions

What is the IUPAC name of octadeca-9,12,15-trienoic acid?
The IUPAC name of octadeca-9,12,15-trienoic acid (CID 860) is octadeca-9,12,15-trienoic acid.
What is the SMILES notation for octadeca-9,12,15-trienoic acid?
The canonical SMILES for octadeca-9,12,15-trienoic acid is CCC=CCC=CCC=CCCCCCCCC(=O)O.
What is the InChIKey of octadeca-9,12,15-trienoic acid?
The InChIKey is DTOSIQBPPRVQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20).
What are the key properties of octadeca-9,12,15-trienoic acid?
octadeca-9,12,15-trienoic acid has a molecular weight of 278.44 g/mol, XLogP of 5.66, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octadeca-9,12,15-trienoic acid is sourced from PubChem (CID 860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).