(8E,10Z,13Z)-7,16,17-trimethyldocosa-8,10,13-trienoic acid

C25H44O2 — CID 146174374

IUPAC(8E,10Z,13Z)-7,16,17-trimethyldocosa-8,10,13-trienoic acid
SMILESCCCCCC(C)C(C)C/C=C\C/C=C\C=C\C(C)CCCCCC(=O)O
InChIInChI=1S/C25H44O2/c1-5-6-12-19-23(3)24(4)20-15-10-8-7-9-13-17-22(2)18-14-11-16-21-25(26)27/h7,9-10,13,15,17,22-24H,5-6,8,11-12,14,16,18-21H2,1-4H3,(H,26,27)/b9-7-,15-10-,17-13+
InChIKeyPFWNMIJXTWEBBB-OFYWBWMPSA-N
MW376.63 g/mol
LogP7.96
Rot. Bonds17

About (8E,10Z,13Z)-7,16,17-trimethyldocosa-8,10,13-trienoic acid

(8E,10Z,13Z)-7,16,17-trimethyldocosa-8,10,13-trienoic acid (PubChem CID 146174374) has the molecular formula C25H44O2 and a molecular weight of 376.63 g/mol. Its IUPAC name is (8E,10Z,13Z)-7,16,17-trimethyldocosa-8,10,13-trienoic acid.

Molecular Properties

Compound Name(8E,10Z,13Z)-7,16,17-trimethyldocosa-8,10,13-trienoic acid
PubChem CID146174374
Molecular FormulaC25H44O2
Molecular Weight376.63 g/mol
Exact Mass376.33
IUPAC Name(8E,10Z,13Z)-7,16,17-trimethyldocosa-8,10,13-trienoic acid
SMILESCCCCCC(C)C(C)C/C=C\C/C=C\C=C\C(C)CCCCCC(=O)O
InChIInChI=1S/C25H44O2/c1-5-6-12-19-23(3)24(4)20-15-10-8-7-9-13-17-22(2)18-14-11-16-21-25(26)27/h7,9-10,13,15,17,22-24H,5-6,8,11-12,14,16,18-21H2,1-4H3,(H,26,27)/b9-7-,15-10-,17-13+
InChIKeyPFWNMIJXTWEBBB-OFYWBWMPSA-N
XLogP7.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 57.96
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (8E,10Z,13Z)-7,16,17-trimethyldocosa-8,10,13-trienoic acid with MolForge

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Related Compounds

(6E,8E,10Z,13Z,15E)-4,5,17-trimethyldocosa-6,8,10,13,15-pentaenoic acid
CID 146174364
(7Z,9Z,11E)-6-hydroxy-13-methyloctadeca-7,9,11-trienoic acid
CID 90059451
(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid;(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoic acid;(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid
CID 160932335
9-methylnonadec-10-enoic acid
CID 57288184
(5Z,8Z,10E,12S)-12-hydroxyicosa-5,8,10-trienoic acid
CID 10087517
17-ethyldocosa-7,10,13,15-tetraenoic acid
CID 91457057
(9Z,12Z)-7-methyloctadeca-9,12-dienoic acid
CID 175030435
(5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid
CID 5283141
(9R,10E,12E,15Z)-9-hydroxyoctadeca-10,12,15-trienoic acid
CID 124934195
9-methyl-11-octan-2-yl-10-octylnonadecanedioic acid
CID 58224531
(8E,10Z,13Z,15E,19Z)-7,17-dihydroxydocosa-8,10,13,15,19-pentaenoic acid
CID 11588593
6-methyltetracos-4-enoic acid
CID 173102051

Frequently Asked Questions

What is the IUPAC name of (8E,10Z,13Z)-7,16,17-trimethyldocosa-8,10,13-trienoic acid?
The IUPAC name of (8E,10Z,13Z)-7,16,17-trimethyldocosa-8,10,13-trienoic acid (CID 146174374) is (8E,10Z,13Z)-7,16,17-trimethyldocosa-8,10,13-trienoic acid.
What is the SMILES notation for (8E,10Z,13Z)-7,16,17-trimethyldocosa-8,10,13-trienoic acid?
The canonical SMILES for (8E,10Z,13Z)-7,16,17-trimethyldocosa-8,10,13-trienoic acid is CCCCCC(C)C(C)C/C=C\C/C=C\C=C\C(C)CCCCCC(=O)O.
What is the InChIKey of (8E,10Z,13Z)-7,16,17-trimethyldocosa-8,10,13-trienoic acid?
The InChIKey is PFWNMIJXTWEBBB-OFYWBWMPSA-N. The full InChI is InChI=1S/C25H44O2/c1-5-6-12-19-23(3)24(4)20-15-10-8-7-9-13-17-22(2)18-14-11-16-21-25(26)27/h7,9-10,13,15,17,22-24H,5-6,8,11-12,14,16,18-21H2,1-4H3,(H,26,27)/b9-7-,15-10-,17-13+.
What are the key properties of (8E,10Z,13Z)-7,16,17-trimethyldocosa-8,10,13-trienoic acid?
(8E,10Z,13Z)-7,16,17-trimethyldocosa-8,10,13-trienoic acid has a molecular weight of 376.63 g/mol, XLogP of 7.96, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8E,10Z,13Z)-7,16,17-trimethyldocosa-8,10,13-trienoic acid is sourced from PubChem (CID 146174374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).