12-Hydroxy-5,8,10-heptadecatrienoic acid

C17H28O3 — CID 5312765

IUPAC(5E,8E,10E)-12-hydroxyheptadeca-5,8,10-trienoic acid
SMILESCCCCCC(/C=C/C=C/C/C=C/CCCC(=O)O)O
InChIInChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5+,8-6+,14-11+
InChIKeyKUKJHGXXZWHSBG-GMPNNLDHSA-N
MW280.40 g/mol
LogP4.10
Rot. Bonds12

About 12-Hydroxy-5,8,10-heptadecatrienoic acid

12-Hydroxy-5,8,10-heptadecatrienoic acid (PubChem CID 5312765) has the molecular formula C17H28O3 and a molecular weight of 280.40 g/mol. Its IUPAC name is (5E,8E,10E)-12-hydroxyheptadeca-5,8,10-trienoic acid.

Molecular Properties

Compound Name12-Hydroxy-5,8,10-heptadecatrienoic acid
PubChem CID5312765
Molecular FormulaC17H28O3
Molecular Weight280.40 g/mol
Exact Mass280.20
IUPAC Name(5E,8E,10E)-12-hydroxyheptadeca-5,8,10-trienoic acid
SMILESCCCCCC(/C=C/C=C/C/C=C/CCCC(=O)O)O
InChIInChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5+,8-6+,14-11+
InChIKeyKUKJHGXXZWHSBG-GMPNNLDHSA-N
XLogP4.10
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity316

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

Leukotriene B4
CID 5280492
5-Hydroxyeicosatetraenoic Acid
CID 5280733
Prostaglandin B2
CID 5280881
15(s)-Hete
CID 5280724
Resolvin E1
CID 10473088
9(S)-Hode
CID 5312830
12S-Hete
CID 5283155
15(S)-Hpete
CID 5280893
20-Carboxyleukotriene B4
CID 5280877
6-trans-leukotriene B4
CID 5283128
8(S)-Hete
CID 5283154
(4Z,7Z,10Z,13Z,15E,19Z)-17-Hydroxy-4,7,10,13,15,19-docosahexaenoic acid
CID 6439179

Frequently Asked Questions

What is the IUPAC name of 12-Hydroxy-5,8,10-heptadecatrienoic acid?
The IUPAC name of 12-Hydroxy-5,8,10-heptadecatrienoic acid (CID 5312765) is (5E,8E,10E)-12-hydroxyheptadeca-5,8,10-trienoic acid.
What is the SMILES notation for 12-Hydroxy-5,8,10-heptadecatrienoic acid?
The canonical SMILES for 12-Hydroxy-5,8,10-heptadecatrienoic acid is CCCCCC(/C=C/C=C/C/C=C/CCCC(=O)O)O.
What is the InChIKey of 12-Hydroxy-5,8,10-heptadecatrienoic acid?
The InChIKey is KUKJHGXXZWHSBG-GMPNNLDHSA-N. The full InChI is InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5+,8-6+,14-11+.
What are the key properties of 12-Hydroxy-5,8,10-heptadecatrienoic acid?
12-Hydroxy-5,8,10-heptadecatrienoic acid has a molecular weight of 280.40 g/mol, XLogP of 4.10, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-Hydroxy-5,8,10-heptadecatrienoic acid is sourced from PubChem (CID 5312765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).