8-acetyl-12-hydroxyheptadecanoic acid

C19H36O4 — CID 12042400

IUPAC8-acetyl-12-hydroxyheptadecanoic acid
SMILESCCCCCC(O)CCCC(CCCCCCC(=O)O)C(C)=O
InChIInChI=1S/C19H36O4/c1-3-4-7-13-18(21)14-10-12-17(16(2)20)11-8-5-6-9-15-19(22)23/h17-18,21H,3-15H2,1-2H3,(H,22,23)
InChIKeyNLUSQVLHHLDOJF-UHFFFAOYSA-N
MW328.49 g/mol
LogP4.73
Rot. Bonds16

About 8-acetyl-12-hydroxyheptadecanoic acid

8-acetyl-12-hydroxyheptadecanoic acid (PubChem CID 12042400) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 8-acetyl-12-hydroxyheptadecanoic acid.

Molecular Properties

Compound Name8-acetyl-12-hydroxyheptadecanoic acid
PubChem CID12042400
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name8-acetyl-12-hydroxyheptadecanoic acid
SMILESCCCCCC(O)CCCC(CCCCCCC(=O)O)C(C)=O
InChIInChI=1S/C19H36O4/c1-3-4-7-13-18(21)14-10-12-17(16(2)20)11-8-5-6-9-15-19(22)23/h17-18,21H,3-15H2,1-2H3,(H,22,23)
InChIKeyNLUSQVLHHLDOJF-UHFFFAOYSA-N
XLogP4.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 54.73
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-hydroxyheptadecanoic acid?
The IUPAC name of 8-acetyl-12-hydroxyheptadecanoic acid (CID 12042400) is 8-acetyl-12-hydroxyheptadecanoic acid.
What is the SMILES notation for 8-acetyl-12-hydroxyheptadecanoic acid?
The canonical SMILES for 8-acetyl-12-hydroxyheptadecanoic acid is CCCCCC(O)CCCC(CCCCCCC(=O)O)C(C)=O.
What is the InChIKey of 8-acetyl-12-hydroxyheptadecanoic acid?
The InChIKey is NLUSQVLHHLDOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-3-4-7-13-18(21)14-10-12-17(16(2)20)11-8-5-6-9-15-19(22)23/h17-18,21H,3-15H2,1-2H3,(H,22,23).
What are the key properties of 8-acetyl-12-hydroxyheptadecanoic acid?
8-acetyl-12-hydroxyheptadecanoic acid has a molecular weight of 328.49 g/mol, XLogP of 4.73, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-12-hydroxyheptadecanoic acid is sourced from PubChem (CID 12042400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).