(9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid

C21H36O2 — CID 14647994

IUPAC(9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h6-7,9-10,12-13H,2-5,8,11,14-20H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-
InChIKeyWHLKAPQFQWYTAL-QNEBEIHSSA-N
MW320.52 g/mol
LogP6.83
Rot. Bonds16

About (9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid

(9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid (PubChem CID 14647994) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is (9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid.

Molecular Properties

Compound Name(9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid
PubChem CID14647994
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name(9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h6-7,9-10,12-13H,2-5,8,11,14-20H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-
InChIKeyWHLKAPQFQWYTAL-QNEBEIHSSA-N
XLogP6.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 56.83
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

tetracosa-9,12,15,18-tetraenoic acid
CID 75955148
(9E,12E)-(113C)octadeca-9,12-dienoic acid
CID 171042521
heptacosa-14,17-dienoic acid
CID 169276989
octacosa-10,13,16-trienoic acid
CID 169277248
(23Z,26Z)-tetratriaconta-23,26-dienoic acid
CID 165284032
(10E,13E)-nonadeca-10,13-dienoic acid
CID 5312516
triaconta-18,21-dienoic acid
CID 169276961
octacosa-15,18-dienoic acid
CID 169277492
(7Z)-docosa-7,10,13,16-tetraenoic acid
CID 87131782
(7Z,13Z,16Z)-docosa-7,13,16-trienoic acid
CID 52922002
(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoic acid
CID 52921800
triaconta-13,16,19-trienoic acid
CID 169277220

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid?
The IUPAC name of (9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid (CID 14647994) is (9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid.
What is the SMILES notation for (9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid?
The canonical SMILES for (9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.
What is the InChIKey of (9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid?
The InChIKey is WHLKAPQFQWYTAL-QNEBEIHSSA-N. The full InChI is InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h6-7,9-10,12-13H,2-5,8,11,14-20H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-.
What are the key properties of (9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid?
(9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid has a molecular weight of 320.52 g/mol, XLogP of 6.83, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid is sourced from PubChem (CID 14647994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).