10,13-dihydroxy-12-oxooctadecanoic acid

C18H34O5 — CID 91031479

IUPAC10,13-dihydroxy-12-oxooctadecanoic acid
SMILESCCCCCC(O)C(=O)CC(O)CCCCCCCCC(=O)O
InChIInChI=1S/C18H34O5/c1-2-3-8-12-16(20)17(21)14-15(19)11-9-6-4-5-7-10-13-18(22)23/h15-16,19-20H,2-14H2,1H3,(H,22,23)
InChIKeyQRMMIVDGKNEPIS-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.45
Rot. Bonds16

About 10,13-dihydroxy-12-oxooctadecanoic acid

10,13-dihydroxy-12-oxooctadecanoic acid (PubChem CID 91031479) has the molecular formula C18H34O5 and a molecular weight of 330.47 g/mol. Its IUPAC name is 10,13-dihydroxy-12-oxooctadecanoic acid.

Molecular Properties

Compound Name10,13-dihydroxy-12-oxooctadecanoic acid
PubChem CID91031479
Molecular FormulaC18H34O5
Molecular Weight330.47 g/mol
Exact Mass330.24
IUPAC Name10,13-dihydroxy-12-oxooctadecanoic acid
SMILESCCCCCC(O)C(=O)CC(O)CCCCCCCCC(=O)O
InChIInChI=1S/C18H34O5/c1-2-3-8-12-16(20)17(21)14-15(19)11-9-6-4-5-7-10-13-18(22)23/h15-16,19-20H,2-14H2,1H3,(H,22,23)
InChIKeyQRMMIVDGKNEPIS-UHFFFAOYSA-N
XLogP3.45
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

21-hydroxyheptacosanoic acid
CID 169277079
(9R)-9-hydroxytetradecanoic acid
CID 22822871
14-hydroxypentacosanoic acid
CID 169276940
12-hydroxyheptadecanoic acid
CID 15110021
9-hydroxytriacontanoic acid
CID 169277258
hexadecan-7-ol;octadecanoic acid
CID 174589795
9-hydroxyheptadecanoic acid
CID 86012010
11-hydroxydocosanoic acid
CID 86066603
(8S)-8-hydroxytetradecanoic acid
CID 123133458
(7S)-7-hydroxyoctadecanoic acid
CID 162672751
12-hydroxyheptacosanoic acid
CID 169276954
20-hydroxyoctacosanoic acid
CID 169277392

Frequently Asked Questions

What is the IUPAC name of 10,13-dihydroxy-12-oxooctadecanoic acid?
The IUPAC name of 10,13-dihydroxy-12-oxooctadecanoic acid (CID 91031479) is 10,13-dihydroxy-12-oxooctadecanoic acid.
What is the SMILES notation for 10,13-dihydroxy-12-oxooctadecanoic acid?
The canonical SMILES for 10,13-dihydroxy-12-oxooctadecanoic acid is CCCCCC(O)C(=O)CC(O)CCCCCCCCC(=O)O.
What is the InChIKey of 10,13-dihydroxy-12-oxooctadecanoic acid?
The InChIKey is QRMMIVDGKNEPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O5/c1-2-3-8-12-16(20)17(21)14-15(19)11-9-6-4-5-7-10-13-18(22)23/h15-16,19-20H,2-14H2,1H3,(H,22,23).
What are the key properties of 10,13-dihydroxy-12-oxooctadecanoic acid?
10,13-dihydroxy-12-oxooctadecanoic acid has a molecular weight of 330.47 g/mol, XLogP of 3.45, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dihydroxy-12-oxooctadecanoic acid is sourced from PubChem (CID 91031479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).