(E)-12,13-dihydroxy-11-methoxyoctadec-9-enoic acid

C19H36O5 — CID 5283026

IUPAC(E)-12,13-dihydroxy-11-methoxyoctadec-9-enoic acid
SMILESCCCCCC(O)C(O)C(/C=C/CCCCCCCC(=O)O)OC
InChIInChI=1S/C19H36O5/c1-3-4-10-13-16(20)19(23)17(24-2)14-11-8-6-5-7-9-12-15-18(21)22/h11,14,16-17,19-20,23H,3-10,12-13,15H2,1-2H3,(H,21,22)/b14-11+
InChIKeyVLWJNSLOMXQTLE-SDNWHVSQSA-N
MW344.49 g/mol
LogP3.67
Rot. Bonds16

About (E)-12,13-dihydroxy-11-methoxyoctadec-9-enoic acid

(E)-12,13-dihydroxy-11-methoxyoctadec-9-enoic acid (PubChem CID 5283026) has the molecular formula C19H36O5 and a molecular weight of 344.49 g/mol. Its IUPAC name is (E)-12,13-dihydroxy-11-methoxyoctadec-9-enoic acid.

Molecular Properties

Compound Name(E)-12,13-dihydroxy-11-methoxyoctadec-9-enoic acid
PubChem CID5283026
Molecular FormulaC19H36O5
Molecular Weight344.49 g/mol
Exact Mass344.26
IUPAC Name(E)-12,13-dihydroxy-11-methoxyoctadec-9-enoic acid
SMILESCCCCCC(O)C(O)C(/C=C/CCCCCCCC(=O)O)OC
InChIInChI=1S/C19H36O5/c1-3-4-10-13-16(20)19(23)17(24-2)14-11-8-6-5-7-9-12-15-18(21)22/h11,14,16-17,19-20,23H,3-10,12-13,15H2,1-2H3,(H,21,22)/b14-11+
InChIKeyVLWJNSLOMXQTLE-SDNWHVSQSA-N
XLogP3.67
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.49
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-12,13-dihydroxy-11-methoxyoctadec-9-enoic acid?
The IUPAC name of (E)-12,13-dihydroxy-11-methoxyoctadec-9-enoic acid (CID 5283026) is (E)-12,13-dihydroxy-11-methoxyoctadec-9-enoic acid.
What is the SMILES notation for (E)-12,13-dihydroxy-11-methoxyoctadec-9-enoic acid?
The canonical SMILES for (E)-12,13-dihydroxy-11-methoxyoctadec-9-enoic acid is CCCCCC(O)C(O)C(/C=C/CCCCCCCC(=O)O)OC.
What is the InChIKey of (E)-12,13-dihydroxy-11-methoxyoctadec-9-enoic acid?
The InChIKey is VLWJNSLOMXQTLE-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H36O5/c1-3-4-10-13-16(20)19(23)17(24-2)14-11-8-6-5-7-9-12-15-18(21)22/h11,14,16-17,19-20,23H,3-10,12-13,15H2,1-2H3,(H,21,22)/b14-11+.
What are the key properties of (E)-12,13-dihydroxy-11-methoxyoctadec-9-enoic acid?
(E)-12,13-dihydroxy-11-methoxyoctadec-9-enoic acid has a molecular weight of 344.49 g/mol, XLogP of 3.67, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-12,13-dihydroxy-11-methoxyoctadec-9-enoic acid is sourced from PubChem (CID 5283026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).