(6E,9E,12E)-octadeca-6,9,12-trienoic acid

C18H30O2 — CID 5353640

IUPAC(6E,9E,12E)-octadeca-6,9,12-trienoic acid
SMILESCCCCC/C=C/C/C=C/C/C=C/CCCCC(=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/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6+,10-9+,13-12+
InChIKeyVZCCETWTMQHEPK-YHTMAJSVSA-N
MW278.44 g/mol
LogP5.66
Rot. Bonds13

About (6E,9E,12E)-octadeca-6,9,12-trienoic acid

(6E,9E,12E)-octadeca-6,9,12-trienoic acid (PubChem CID 5353640) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (6E,9E,12E)-octadeca-6,9,12-trienoic acid.

Molecular Properties

Compound Name(6E,9E,12E)-octadeca-6,9,12-trienoic acid
PubChem CID5353640
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name(6E,9E,12E)-octadeca-6,9,12-trienoic acid
SMILESCCCCC/C=C/C/C=C/C/C=C/CCCCC(=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/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6+,10-9+,13-12+
InChIKeyVZCCETWTMQHEPK-YHTMAJSVSA-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
Linolenic Acid
CID 5280934
Linoleic Acid
CID 5280450
Arachidonic Acid
CID 444899
Icosapent
CID 446284
Erucic Acid
CID 5281116
Elaidic Acid
CID 637517
Gamma-Linolenic acid
CID 5280933
Docosapentaenoic Acid
CID 5497182
Palmitoleic Acid
CID 445638
Dihomo-Gamma-Linolenic Acid
CID 5280581
Linolelaidic Acid
CID 5282457

Frequently Asked Questions

What is the IUPAC name of (6E,9E,12E)-octadeca-6,9,12-trienoic acid?
The IUPAC name of (6E,9E,12E)-octadeca-6,9,12-trienoic acid (CID 5353640) is (6E,9E,12E)-octadeca-6,9,12-trienoic acid.
What is the SMILES notation for (6E,9E,12E)-octadeca-6,9,12-trienoic acid?
The canonical SMILES for (6E,9E,12E)-octadeca-6,9,12-trienoic acid is CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)O.
What is the InChIKey of (6E,9E,12E)-octadeca-6,9,12-trienoic acid?
The InChIKey is VZCCETWTMQHEPK-YHTMAJSVSA-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/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6+,10-9+,13-12+.
What are the key properties of (6E,9E,12E)-octadeca-6,9,12-trienoic acid?
(6E,9E,12E)-octadeca-6,9,12-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 (6E,9E,12E)-octadeca-6,9,12-trienoic acid is sourced from PubChem (CID 5353640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).