(E)-13-hydroxy-12-oxooctadec-9-enoic acid

C18H32O4 — CID 5283010

IUPAC(E)-13-hydroxy-12-oxooctadec-9-enoic acid
SMILESCCCCCC(O)C(=O)C/C=C/CCCCCCCC(=O)O
InChIInChI=1S/C18H32O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16,19H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8+
InChIKeyFRHVCDKYCGTKJM-DHZHZOJOSA-N
MW312.45 g/mol
LogP4.26
Rot. Bonds15

About (E)-13-hydroxy-12-oxooctadec-9-enoic acid

(E)-13-hydroxy-12-oxooctadec-9-enoic acid (PubChem CID 5283010) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is (E)-13-hydroxy-12-oxooctadec-9-enoic acid.

Molecular Properties

Compound Name(E)-13-hydroxy-12-oxooctadec-9-enoic acid
PubChem CID5283010
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name(E)-13-hydroxy-12-oxooctadec-9-enoic acid
SMILESCCCCCC(O)C(=O)C/C=C/CCCCCCCC(=O)O
InChIInChI=1S/C18H32O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16,19H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8+
InChIKeyFRHVCDKYCGTKJM-DHZHZOJOSA-N
XLogP4.26
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-13-hydroxy-12-oxooctadec-9-enoic acid?
The IUPAC name of (E)-13-hydroxy-12-oxooctadec-9-enoic acid (CID 5283010) is (E)-13-hydroxy-12-oxooctadec-9-enoic acid.
What is the SMILES notation for (E)-13-hydroxy-12-oxooctadec-9-enoic acid?
The canonical SMILES for (E)-13-hydroxy-12-oxooctadec-9-enoic acid is CCCCCC(O)C(=O)C/C=C/CCCCCCCC(=O)O.
What is the InChIKey of (E)-13-hydroxy-12-oxooctadec-9-enoic acid?
The InChIKey is FRHVCDKYCGTKJM-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H32O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16,19H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8+.
What are the key properties of (E)-13-hydroxy-12-oxooctadec-9-enoic acid?
(E)-13-hydroxy-12-oxooctadec-9-enoic acid has a molecular weight of 312.45 g/mol, XLogP of 4.26, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-13-hydroxy-12-oxooctadec-9-enoic acid is sourced from PubChem (CID 5283010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).