12,13-dihydroxyoctadec-2-enoic acid

C18H34O4 — CID 71343147

IUPAC12,13-dihydroxyoctadec-2-enoic acid
SMILESCCCCCC(O)C(O)CCCCCCCCC=CC(=O)O
InChIInChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h12,15-17,19-20H,2-11,13-14H2,1H3,(H,21,22)
InChIKeyBBCBJVDLAHSVGC-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.05
Rot. Bonds15

About 12,13-dihydroxyoctadec-2-enoic acid

12,13-dihydroxyoctadec-2-enoic acid (PubChem CID 71343147) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 12,13-dihydroxyoctadec-2-enoic acid.

Molecular Properties

Compound Name12,13-dihydroxyoctadec-2-enoic acid
PubChem CID71343147
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name12,13-dihydroxyoctadec-2-enoic acid
SMILESCCCCCC(O)C(O)CCCCCCCCC=CC(=O)O
InChIInChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h12,15-17,19-20H,2-11,13-14H2,1H3,(H,21,22)
InChIKeyBBCBJVDLAHSVGC-UHFFFAOYSA-N
XLogP4.05
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-9,12,13-trihydroxyoctadec-2-enoic acid
CID 87252445
14-hydroxyicos-2-enoic acid
CID 54225996
13,14-dihydroxydocosa-2,4,6-trienoic acid
CID 169110942
undec-2-enoic acid
CID 519180
10-methylheptadec-2-enoic acid
CID 176885853
11-hydroxypentadec-2-enoic acid
CID 162983544
icosa-2,11-dienoic acid
CID 54537818
bis(heptadec-2-enoic acid);zinc
CID 172555643
icosa-2,12-dienoic acid
CID 174301675
octadec-2-enoic acid;hydrochloride
CID 175477245
alumane;hexadec-2-enoic acid
CID 174818671
copper;heptadec-2-enoic acid
CID 174878538

Frequently Asked Questions

What is the IUPAC name of 12,13-dihydroxyoctadec-2-enoic acid?
The IUPAC name of 12,13-dihydroxyoctadec-2-enoic acid (CID 71343147) is 12,13-dihydroxyoctadec-2-enoic acid.
What is the SMILES notation for 12,13-dihydroxyoctadec-2-enoic acid?
The canonical SMILES for 12,13-dihydroxyoctadec-2-enoic acid is CCCCCC(O)C(O)CCCCCCCCC=CC(=O)O.
What is the InChIKey of 12,13-dihydroxyoctadec-2-enoic acid?
The InChIKey is BBCBJVDLAHSVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h12,15-17,19-20H,2-11,13-14H2,1H3,(H,21,22).
What are the key properties of 12,13-dihydroxyoctadec-2-enoic acid?
12,13-dihydroxyoctadec-2-enoic acid has a molecular weight of 314.47 g/mol, XLogP of 4.05, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12,13-dihydroxyoctadec-2-enoic acid is sourced from PubChem (CID 71343147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).