(4E,12E)-14-hydroxyicosa-4,12-dienoic acid

C20H36O3 — CID 102068269

IUPAC(4E,12E)-14-hydroxyicosa-4,12-dienoic acid
SMILESCCCCCCC(O)/C=C/CCCCCC/C=C/CCC(=O)O
InChIInChI=1S/C20H36O3/c1-2-3-4-13-16-19(21)17-14-11-9-7-5-6-8-10-12-15-18-20(22)23/h10,12,14,17,19,21H,2-9,11,13,15-16,18H2,1H3,(H,22,23)/b12-10+,17-14+
InChIKeyNULUPLZGXRNFFS-XSJNGTIOSA-N
MW324.51 g/mol
LogP5.64
Rot. Bonds16

About (4E,12E)-14-hydroxyicosa-4,12-dienoic acid

(4E,12E)-14-hydroxyicosa-4,12-dienoic acid (PubChem CID 102068269) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is (4E,12E)-14-hydroxyicosa-4,12-dienoic acid.

Molecular Properties

Compound Name(4E,12E)-14-hydroxyicosa-4,12-dienoic acid
PubChem CID102068269
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name(4E,12E)-14-hydroxyicosa-4,12-dienoic acid
SMILESCCCCCCC(O)/C=C/CCCCCC/C=C/CCC(=O)O
InChIInChI=1S/C20H36O3/c1-2-3-4-13-16-19(21)17-14-11-9-7-5-6-8-10-12-15-18-20(22)23/h10,12,14,17,19,21H,2-9,11,13,15-16,18H2,1H3,(H,22,23)/b12-10+,17-14+
InChIKeyNULUPLZGXRNFFS-XSJNGTIOSA-N
XLogP5.64
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(E,13R)-13-hydroxyoctadec-11-enoic acid
CID 56935869
(Z,16R)-16-hydroxyhenicos-14-enoic acid
CID 11439238
(E,12R)-12-hydroxyheptadec-10-enoic acid
CID 129382398
henicos-7-en-6-ol
CID 91409967
nonadec-4-enoic acid
CID 56637756
heptadec-4-enoic acid
CID 56621766
(Z)-tetradec-4-enoic acid
CID 5312399
docos-4-enoic acid
CID 56621449
bis(undec-4-enoic acid);zinc
CID 172555666
(9R,10E)-9-hydroxyoctadeca-10,12-dienoic acid
CID 170924408
5,8-dihydroxyoctadec-9-enoic acid
CID 74202868
(15S)-15-hydroxyicosa-11,13-dienoic acid
CID 6610219

Frequently Asked Questions

What is the IUPAC name of (4E,12E)-14-hydroxyicosa-4,12-dienoic acid?
The IUPAC name of (4E,12E)-14-hydroxyicosa-4,12-dienoic acid (CID 102068269) is (4E,12E)-14-hydroxyicosa-4,12-dienoic acid.
What is the SMILES notation for (4E,12E)-14-hydroxyicosa-4,12-dienoic acid?
The canonical SMILES for (4E,12E)-14-hydroxyicosa-4,12-dienoic acid is CCCCCCC(O)/C=C/CCCCCC/C=C/CCC(=O)O.
What is the InChIKey of (4E,12E)-14-hydroxyicosa-4,12-dienoic acid?
The InChIKey is NULUPLZGXRNFFS-XSJNGTIOSA-N. The full InChI is InChI=1S/C20H36O3/c1-2-3-4-13-16-19(21)17-14-11-9-7-5-6-8-10-12-15-18-20(22)23/h10,12,14,17,19,21H,2-9,11,13,15-16,18H2,1H3,(H,22,23)/b12-10+,17-14+.
What are the key properties of (4E,12E)-14-hydroxyicosa-4,12-dienoic acid?
(4E,12E)-14-hydroxyicosa-4,12-dienoic acid has a molecular weight of 324.51 g/mol, XLogP of 5.64, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,12E)-14-hydroxyicosa-4,12-dienoic acid is sourced from PubChem (CID 102068269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).