(E)-13-hydroxy-9-methoxy-10-oxooctadec-11-enoic acid

C19H34O5 — CID 6366720

IUPAC(E)-13-hydroxy-9-methoxy-10-oxooctadec-11-enoic acid
SMILESCCCCCC(O)/C=C/C(=O)C(CCCCCCCC(=O)O)OC
InChIInChI=1S/C19H34O5/c1-3-4-8-11-16(20)14-15-17(21)18(24-2)12-9-6-5-7-10-13-19(22)23/h14-16,18,20H,3-13H2,1-2H3,(H,22,23)/b15-14+
InChIKeyVFSWPXFUIZSPGW-CCEZHUSRSA-N
MW342.48 g/mol
LogP3.88
Rot. Bonds16

About (E)-13-hydroxy-9-methoxy-10-oxooctadec-11-enoic acid

(E)-13-hydroxy-9-methoxy-10-oxooctadec-11-enoic acid (PubChem CID 6366720) has the molecular formula C19H34O5 and a molecular weight of 342.48 g/mol. Its IUPAC name is (E)-13-hydroxy-9-methoxy-10-oxooctadec-11-enoic acid.

Molecular Properties

Compound Name(E)-13-hydroxy-9-methoxy-10-oxooctadec-11-enoic acid
PubChem CID6366720
Molecular FormulaC19H34O5
Molecular Weight342.48 g/mol
Exact Mass342.24
IUPAC Name(E)-13-hydroxy-9-methoxy-10-oxooctadec-11-enoic acid
SMILESCCCCCC(O)/C=C/C(=O)C(CCCCCCCC(=O)O)OC
InChIInChI=1S/C19H34O5/c1-3-4-8-11-16(20)14-15-17(21)18(24-2)12-9-6-5-7-10-13-19(22)23/h14-16,18,20H,3-13H2,1-2H3,(H,22,23)/b15-14+
InChIKeyVFSWPXFUIZSPGW-CCEZHUSRSA-N
XLogP3.88
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-13-hydroxy-9-methoxy-10-oxooctadec-11-enoic acid?
The IUPAC name of (E)-13-hydroxy-9-methoxy-10-oxooctadec-11-enoic acid (CID 6366720) is (E)-13-hydroxy-9-methoxy-10-oxooctadec-11-enoic acid.
What is the SMILES notation for (E)-13-hydroxy-9-methoxy-10-oxooctadec-11-enoic acid?
The canonical SMILES for (E)-13-hydroxy-9-methoxy-10-oxooctadec-11-enoic acid is CCCCCC(O)/C=C/C(=O)C(CCCCCCCC(=O)O)OC.
What is the InChIKey of (E)-13-hydroxy-9-methoxy-10-oxooctadec-11-enoic acid?
The InChIKey is VFSWPXFUIZSPGW-CCEZHUSRSA-N. The full InChI is InChI=1S/C19H34O5/c1-3-4-8-11-16(20)14-15-17(21)18(24-2)12-9-6-5-7-10-13-19(22)23/h14-16,18,20H,3-13H2,1-2H3,(H,22,23)/b15-14+.
What are the key properties of (E)-13-hydroxy-9-methoxy-10-oxooctadec-11-enoic acid?
(E)-13-hydroxy-9-methoxy-10-oxooctadec-11-enoic acid has a molecular weight of 342.48 g/mol, XLogP of 3.88, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-13-hydroxy-9-methoxy-10-oxooctadec-11-enoic acid is sourced from PubChem (CID 6366720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).