(9Z,12Z,15Z)-2-(2-ethylhexyl)octadeca-9,12,15-trienoic acid

C26H46O2 — CID 87559668

IUPAC(9Z,12Z,15Z)-2-(2-ethylhexyl)octadeca-9,12,15-trienoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCC(CC(CC)CCCC)C(=O)O
InChIInChI=1S/C26H46O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-22-25(26(27)28)23-24(6-3)21-8-5-2/h7,9,11-12,14-15,24-25H,4-6,8,10,13,16-23H2,1-3H3,(H,27,28)/b9-7-,12-11-,15-14-
InChIKeyNHEASEVZAHEGBG-SKYJOKMQSA-N
MW390.65 g/mol
LogP8.49
Rot. Bonds19

About (9Z,12Z,15Z)-2-(2-ethylhexyl)octadeca-9,12,15-trienoic acid

(9Z,12Z,15Z)-2-(2-ethylhexyl)octadeca-9,12,15-trienoic acid (PubChem CID 87559668) has the molecular formula C26H46O2 and a molecular weight of 390.65 g/mol. Its IUPAC name is (9Z,12Z,15Z)-2-(2-ethylhexyl)octadeca-9,12,15-trienoic acid.

Molecular Properties

Compound Name(9Z,12Z,15Z)-2-(2-ethylhexyl)octadeca-9,12,15-trienoic acid
PubChem CID87559668
Molecular FormulaC26H46O2
Molecular Weight390.65 g/mol
Exact Mass390.35
IUPAC Name(9Z,12Z,15Z)-2-(2-ethylhexyl)octadeca-9,12,15-trienoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCC(CC(CC)CCCC)C(=O)O
InChIInChI=1S/C26H46O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-22-25(26(27)28)23-24(6-3)21-8-5-2/h7,9,11-12,14-15,24-25H,4-6,8,10,13,16-23H2,1-3H3,(H,27,28)/b9-7-,12-11-,15-14-
InChIKeyNHEASEVZAHEGBG-SKYJOKMQSA-N
XLogP8.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.65
LogP ≤ 58.49
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'}

Analyze (9Z,12Z,15Z)-2-(2-ethylhexyl)octadeca-9,12,15-trienoic acid with MolForge

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Related Compounds

2-dodecyloctadeca-9,12,15-trienoic acid
CID 54256759
(9E,12E,15E)-2-ethyloctadeca-9,12,15-trienoic acid
CID 22321183
2-(2-methylpropyl)octadeca-9,12,15-trienoic acid
CID 91105284
4-ethyl-2-hexyloctanoic acid
CID 23205425
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
2-butyl-4-ethyloctanoic acid;nickel
CID 87483186
(9Z,12Z)-2-(hydroxymethyl)octadeca-9,12-dienoic acid
CID 139897007
2-butyl-4-hexyldodecanoic acid
CID 154499879
2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148
2-(2-butyloctyl)pentadecanoic acid
CID 24947833
4-butyl-2-octyldecanoic acid
CID 87603205
2-icos-11-enyltetracos-15-enoic acid
CID 54547643

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z,15Z)-2-(2-ethylhexyl)octadeca-9,12,15-trienoic acid?
The IUPAC name of (9Z,12Z,15Z)-2-(2-ethylhexyl)octadeca-9,12,15-trienoic acid (CID 87559668) is (9Z,12Z,15Z)-2-(2-ethylhexyl)octadeca-9,12,15-trienoic acid.
What is the SMILES notation for (9Z,12Z,15Z)-2-(2-ethylhexyl)octadeca-9,12,15-trienoic acid?
The canonical SMILES for (9Z,12Z,15Z)-2-(2-ethylhexyl)octadeca-9,12,15-trienoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCC(CC(CC)CCCC)C(=O)O.
What is the InChIKey of (9Z,12Z,15Z)-2-(2-ethylhexyl)octadeca-9,12,15-trienoic acid?
The InChIKey is NHEASEVZAHEGBG-SKYJOKMQSA-N. The full InChI is InChI=1S/C26H46O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-22-25(26(27)28)23-24(6-3)21-8-5-2/h7,9,11-12,14-15,24-25H,4-6,8,10,13,16-23H2,1-3H3,(H,27,28)/b9-7-,12-11-,15-14-.
What are the key properties of (9Z,12Z,15Z)-2-(2-ethylhexyl)octadeca-9,12,15-trienoic acid?
(9Z,12Z,15Z)-2-(2-ethylhexyl)octadeca-9,12,15-trienoic acid has a molecular weight of 390.65 g/mol, XLogP of 8.49, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z,15Z)-2-(2-ethylhexyl)octadeca-9,12,15-trienoic acid is sourced from PubChem (CID 87559668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).