(E)-13-hydroxy-9,12-dimethoxyoctadec-10-enoic acid

C20H38O5 — CID 5283025

IUPAC(E)-13-hydroxy-9,12-dimethoxyoctadec-10-enoic acid
SMILESCCCCCC(O)C(/C=C/C(CCCCCCCC(=O)O)OC)OC
InChIInChI=1S/C20H38O5/c1-4-5-9-13-18(21)19(25-3)16-15-17(24-2)12-10-7-6-8-11-14-20(22)23/h15-19,21H,4-14H2,1-3H3,(H,22,23)/b16-15+
InChIKeyNMFUHXXKMLKRGE-FOCLMDBBSA-N
MW358.52 g/mol
LogP4.33
Rot. Bonds17

About (E)-13-hydroxy-9,12-dimethoxyoctadec-10-enoic acid

(E)-13-hydroxy-9,12-dimethoxyoctadec-10-enoic acid (PubChem CID 5283025) has the molecular formula C20H38O5 and a molecular weight of 358.52 g/mol. Its IUPAC name is (E)-13-hydroxy-9,12-dimethoxyoctadec-10-enoic acid.

Molecular Properties

Compound Name(E)-13-hydroxy-9,12-dimethoxyoctadec-10-enoic acid
PubChem CID5283025
Molecular FormulaC20H38O5
Molecular Weight358.52 g/mol
Exact Mass358.27
IUPAC Name(E)-13-hydroxy-9,12-dimethoxyoctadec-10-enoic acid
SMILESCCCCCC(O)C(/C=C/C(CCCCCCCC(=O)O)OC)OC
InChIInChI=1S/C20H38O5/c1-4-5-9-13-18(21)19(25-3)16-15-17(24-2)12-10-7-6-8-11-14-20(22)23/h15-19,21H,4-14H2,1-3H3,(H,22,23)/b16-15+
InChIKeyNMFUHXXKMLKRGE-FOCLMDBBSA-N
XLogP4.33
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.33
H-Bond Donors ≤ 52
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)-13-hydroxy-9,12-dimethoxyoctadec-10-enoic acid?
The IUPAC name of (E)-13-hydroxy-9,12-dimethoxyoctadec-10-enoic acid (CID 5283025) is (E)-13-hydroxy-9,12-dimethoxyoctadec-10-enoic acid.
What is the SMILES notation for (E)-13-hydroxy-9,12-dimethoxyoctadec-10-enoic acid?
The canonical SMILES for (E)-13-hydroxy-9,12-dimethoxyoctadec-10-enoic acid is CCCCCC(O)C(/C=C/C(CCCCCCCC(=O)O)OC)OC.
What is the InChIKey of (E)-13-hydroxy-9,12-dimethoxyoctadec-10-enoic acid?
The InChIKey is NMFUHXXKMLKRGE-FOCLMDBBSA-N. The full InChI is InChI=1S/C20H38O5/c1-4-5-9-13-18(21)19(25-3)16-15-17(24-2)12-10-7-6-8-11-14-20(22)23/h15-19,21H,4-14H2,1-3H3,(H,22,23)/b16-15+.
What are the key properties of (E)-13-hydroxy-9,12-dimethoxyoctadec-10-enoic acid?
(E)-13-hydroxy-9,12-dimethoxyoctadec-10-enoic acid has a molecular weight of 358.52 g/mol, XLogP of 4.33, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-13-hydroxy-9,12-dimethoxyoctadec-10-enoic acid is sourced from PubChem (CID 5283025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).