(8S,12R)-8-acetyl-12-hydroxytridecanoic acid

C15H28O4 — CID 129396183

IUPAC(8S,12R)-8-acetyl-12-hydroxytridecanoic acid
SMILESCC(=O)[C@@H](CCCCCCC(=O)O)CCC[C@@H](C)O
InChIInChI=1S/C15H28O4/c1-12(16)8-7-10-14(13(2)17)9-5-3-4-6-11-15(18)19/h12,14,16H,3-11H2,1-2H3,(H,18,19)/t12-,14+/m1/s1
InChIKeyNCNXGTLYBJIAEK-OCCSQVGLSA-N
MW272.38 g/mol
LogP3.17
Rot. Bonds12

About (8S,12R)-8-acetyl-12-hydroxytridecanoic acid

(8S,12R)-8-acetyl-12-hydroxytridecanoic acid (PubChem CID 129396183) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is (8S,12R)-8-acetyl-12-hydroxytridecanoic acid.

Molecular Properties

Compound Name(8S,12R)-8-acetyl-12-hydroxytridecanoic acid
PubChem CID129396183
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name(8S,12R)-8-acetyl-12-hydroxytridecanoic acid
SMILESCC(=O)[C@@H](CCCCCCC(=O)O)CCC[C@@H](C)O
InChIInChI=1S/C15H28O4/c1-12(16)8-7-10-14(13(2)17)9-5-3-4-6-11-15(18)19/h12,14,16H,3-11H2,1-2H3,(H,18,19)/t12-,14+/m1/s1
InChIKeyNCNXGTLYBJIAEK-OCCSQVGLSA-N
XLogP3.17
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

20-hydroxyhenicosanoic acid
CID 19591814
19-hydroxyicosanoic acid
CID 14535566
12-acetyloctadecanoic acid
CID 23455085
hexanedioic acid;hexane-2,5-diol
CID 160536258
bis(hexanedioic acid);hexane-1,5-diol
CID 159262275
(8R)-8-acetyl-12-hydroxy-13,13-dimethylheptadecanoic acid
CID 158957743
7-[[hydroxy(methyl)phosphoryl]methyl]-8-oxononanoic acid
CID 100975379
bis(heptanoic acid);hexane-1,5-diol
CID 87588031
6-methyl-7-oxooctanoic acid
CID 71756573
henicosane-1,11,21-tricarboxylic acid
CID 12632759
19-methylheptatriacontanedioic acid
CID 141009772
16-methylheptadecanoic acid
CID 87200881

Frequently Asked Questions

What is the IUPAC name of (8S,12R)-8-acetyl-12-hydroxytridecanoic acid?
The IUPAC name of (8S,12R)-8-acetyl-12-hydroxytridecanoic acid (CID 129396183) is (8S,12R)-8-acetyl-12-hydroxytridecanoic acid.
What is the SMILES notation for (8S,12R)-8-acetyl-12-hydroxytridecanoic acid?
The canonical SMILES for (8S,12R)-8-acetyl-12-hydroxytridecanoic acid is CC(=O)[C@@H](CCCCCCC(=O)O)CCC[C@@H](C)O.
What is the InChIKey of (8S,12R)-8-acetyl-12-hydroxytridecanoic acid?
The InChIKey is NCNXGTLYBJIAEK-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H28O4/c1-12(16)8-7-10-14(13(2)17)9-5-3-4-6-11-15(18)19/h12,14,16H,3-11H2,1-2H3,(H,18,19)/t12-,14+/m1/s1.
What are the key properties of (8S,12R)-8-acetyl-12-hydroxytridecanoic acid?
(8S,12R)-8-acetyl-12-hydroxytridecanoic acid has a molecular weight of 272.38 g/mol, XLogP of 3.17, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,12R)-8-acetyl-12-hydroxytridecanoic acid is sourced from PubChem (CID 129396183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).