8-acetyl-12-hydroxytridecanoic acid

C15H28O4 — CID 71400117

IUPAC8-acetyl-12-hydroxytridecanoic acid
SMILESCC(=O)C(CCCCCCC(=O)O)CCCC(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)
InChIKeyNCNXGTLYBJIAEK-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.17
Rot. Bonds12

About 8-acetyl-12-hydroxytridecanoic acid

8-acetyl-12-hydroxytridecanoic acid (PubChem CID 71400117) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 8-acetyl-12-hydroxytridecanoic acid.

Molecular Properties

Compound Name8-acetyl-12-hydroxytridecanoic acid
PubChem CID71400117
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name8-acetyl-12-hydroxytridecanoic acid
SMILESCC(=O)C(CCCCCCC(=O)O)CCCC(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)
InChIKeyNCNXGTLYBJIAEK-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 8-acetyl-12-hydroxytridecanoic acid?
The IUPAC name of 8-acetyl-12-hydroxytridecanoic acid (CID 71400117) is 8-acetyl-12-hydroxytridecanoic acid.
What is the SMILES notation for 8-acetyl-12-hydroxytridecanoic acid?
The canonical SMILES for 8-acetyl-12-hydroxytridecanoic acid is CC(=O)C(CCCCCCC(=O)O)CCCC(C)O.
What is the InChIKey of 8-acetyl-12-hydroxytridecanoic acid?
The InChIKey is NCNXGTLYBJIAEK-UHFFFAOYSA-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).
What are the key properties of 8-acetyl-12-hydroxytridecanoic acid?
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 8-acetyl-12-hydroxytridecanoic acid is sourced from PubChem (CID 71400117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).