(9E,12E,15E)-2-ethyloctadeca-9,12,15-trienoic acid

C20H34O2 — CID 22321183

IUPAC(9E,12E,15E)-2-ethyloctadeca-9,12,15-trienoic acid
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCC(CC)C(=O)O
InChIInChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(4-2)20(21)22/h5-6,8-9,11-12,19H,3-4,7,10,13-18H2,1-2H3,(H,21,22)/b6-5+,9-8+,12-11+
InChIKeyMNVDOLYULIAMDA-XSHSMGBESA-N
MW306.49 g/mol
LogP6.30
Rot. Bonds14

About (9E,12E,15E)-2-ethyloctadeca-9,12,15-trienoic acid

(9E,12E,15E)-2-ethyloctadeca-9,12,15-trienoic acid (PubChem CID 22321183) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (9E,12E,15E)-2-ethyloctadeca-9,12,15-trienoic acid.

Molecular Properties

Compound Name(9E,12E,15E)-2-ethyloctadeca-9,12,15-trienoic acid
PubChem CID22321183
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(9E,12E,15E)-2-ethyloctadeca-9,12,15-trienoic acid
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCC(CC)C(=O)O
InChIInChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(4-2)20(21)22/h5-6,8-9,11-12,19H,3-4,7,10,13-18H2,1-2H3,(H,21,22)/b6-5+,9-8+,12-11+
InChIKeyMNVDOLYULIAMDA-XSHSMGBESA-N
XLogP6.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 56.30
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-dodecyloctadeca-9,12,15-trienoic acid
CID 54256759
(5Z)-2-ethylicosa-5,8,11,14,17-pentaenoic acid
CID 175828480
2-(2-methylpropyl)octadeca-9,12,15-trienoic acid
CID 91105284
ethyl (9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoate
CID 59187765
(5Z,8Z,11Z)-2-hexadeca-7,10,13-trienylicosa-5,8,11-trienedioic acid
CID 87316349
(9Z,12Z,15Z)-2-(2-ethylhexyl)octadeca-9,12,15-trienoic acid
CID 87559668
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
ethyl 2-ethyldocosa-7,10,13,16,19-pentaenoate
CID 72538130
2-ethylnon-7-enoic acid
CID 143730555
(E)-2-ethyldodec-6-enoic acid
CID 169209778
(9Z,12Z)-2-(hydroxymethyl)octadeca-9,12-dienoic acid
CID 139897007
(8E,11E,14E,17E)-2-nitroicosa-8,11,14,17-tetraenoic acid
CID 89405287

Frequently Asked Questions

What is the IUPAC name of (9E,12E,15E)-2-ethyloctadeca-9,12,15-trienoic acid?
The IUPAC name of (9E,12E,15E)-2-ethyloctadeca-9,12,15-trienoic acid (CID 22321183) is (9E,12E,15E)-2-ethyloctadeca-9,12,15-trienoic acid.
What is the SMILES notation for (9E,12E,15E)-2-ethyloctadeca-9,12,15-trienoic acid?
The canonical SMILES for (9E,12E,15E)-2-ethyloctadeca-9,12,15-trienoic acid is CC/C=C/C/C=C/C/C=C/CCCCCCC(CC)C(=O)O.
What is the InChIKey of (9E,12E,15E)-2-ethyloctadeca-9,12,15-trienoic acid?
The InChIKey is MNVDOLYULIAMDA-XSHSMGBESA-N. The full InChI is InChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(4-2)20(21)22/h5-6,8-9,11-12,19H,3-4,7,10,13-18H2,1-2H3,(H,21,22)/b6-5+,9-8+,12-11+.
What are the key properties of (9E,12E,15E)-2-ethyloctadeca-9,12,15-trienoic acid?
(9E,12E,15E)-2-ethyloctadeca-9,12,15-trienoic acid has a molecular weight of 306.49 g/mol, XLogP of 6.30, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,12E,15E)-2-ethyloctadeca-9,12,15-trienoic acid is sourced from PubChem (CID 22321183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).