2-octylhexadeca-6,10,14-trienoic acid

C24H42O2 — CID 141369236

IUPAC2-octylhexadeca-6,10,14-trienoic acid
SMILESCC=CCCC=CCCC=CCCCC(CCCCCCCC)C(=O)O
InChIInChI=1S/C24H42O2/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-23(24(25)26)21-19-17-10-8-6-4-2/h3,5,11-12,15-16,23H,4,6-10,13-14,17-22H2,1-2H3,(H,25,26)
InChIKeyRMWCELZGHBVRIL-UHFFFAOYSA-N
MW362.60 g/mol
LogP7.86
Rot. Bonds18

About 2-octylhexadeca-6,10,14-trienoic acid

2-octylhexadeca-6,10,14-trienoic acid (PubChem CID 141369236) has the molecular formula C24H42O2 and a molecular weight of 362.60 g/mol. Its IUPAC name is 2-octylhexadeca-6,10,14-trienoic acid.

Molecular Properties

Compound Name2-octylhexadeca-6,10,14-trienoic acid
PubChem CID141369236
Molecular FormulaC24H42O2
Molecular Weight362.60 g/mol
Exact Mass362.32
IUPAC Name2-octylhexadeca-6,10,14-trienoic acid
SMILESCC=CCCC=CCCC=CCCCC(CCCCCCCC)C(=O)O
InChIInChI=1S/C24H42O2/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-23(24(25)26)21-19-17-10-8-6-4-2/h3,5,11-12,15-16,23H,4,6-10,13-14,17-22H2,1-2H3,(H,25,26)
InChIKeyRMWCELZGHBVRIL-UHFFFAOYSA-N
XLogP7.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 57.86
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

2-icos-11-enyltetracos-15-enoic acid
CID 54547643
(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 87920196
2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
2-[(Z)-12-methyltetradec-7-enyl]octadecanoic acid
CID 174214794
(Z)-2-(2-chloroethyl)docos-13-enoic acid
CID 175201489
2-dodecyloctacosanoic acid
CID 90897371
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-nonylpentadecanoic acid
CID 139605044

Frequently Asked Questions

What is the IUPAC name of 2-octylhexadeca-6,10,14-trienoic acid?
The IUPAC name of 2-octylhexadeca-6,10,14-trienoic acid (CID 141369236) is 2-octylhexadeca-6,10,14-trienoic acid.
What is the SMILES notation for 2-octylhexadeca-6,10,14-trienoic acid?
The canonical SMILES for 2-octylhexadeca-6,10,14-trienoic acid is CC=CCCC=CCCC=CCCCC(CCCCCCCC)C(=O)O.
What is the InChIKey of 2-octylhexadeca-6,10,14-trienoic acid?
The InChIKey is RMWCELZGHBVRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O2/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-23(24(25)26)21-19-17-10-8-6-4-2/h3,5,11-12,15-16,23H,4,6-10,13-14,17-22H2,1-2H3,(H,25,26).
What are the key properties of 2-octylhexadeca-6,10,14-trienoic acid?
2-octylhexadeca-6,10,14-trienoic acid has a molecular weight of 362.60 g/mol, XLogP of 7.86, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octylhexadeca-6,10,14-trienoic acid is sourced from PubChem (CID 141369236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).