2-hydroxyethyl (Z,12R)-12-hydroxyoctadec-9-enoate

C20H38O4 — CID 5354357

IUPAC2-hydroxyethyl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCCO
InChIInChI=1S/C20H38O4/c1-2-3-4-11-14-19(22)15-12-9-7-5-6-8-10-13-16-20(23)24-18-17-21/h9,12,19,21-22H,2-8,10-11,13-18H2,1H3/b12-9-/t19-/m1/s1
InChIKeyXLMXUUQMSMKFMH-UZRURVBFSA-N
MW342.52 g/mol
LogP4.53
Rot. Bonds17

About 2-hydroxyethyl (Z,12R)-12-hydroxyoctadec-9-enoate

2-hydroxyethyl (Z,12R)-12-hydroxyoctadec-9-enoate (PubChem CID 5354357) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 2-hydroxyethyl (Z,12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Name2-hydroxyethyl (Z,12R)-12-hydroxyoctadec-9-enoate
PubChem CID5354357
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name2-hydroxyethyl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCCO
InChIInChI=1S/C20H38O4/c1-2-3-4-11-14-19(22)15-12-9-7-5-6-8-10-13-16-20(23)24-18-17-21/h9,12,19,21-22H,2-8,10-11,13-18H2,1H3/b12-9-/t19-/m1/s1
InChIKeyXLMXUUQMSMKFMH-UZRURVBFSA-N
XLogP4.53
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.52
LogP ≤ 54.53
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 2-hydroxyethyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of 2-hydroxyethyl (Z,12R)-12-hydroxyoctadec-9-enoate (CID 5354357) is 2-hydroxyethyl (Z,12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for 2-hydroxyethyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for 2-hydroxyethyl (Z,12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is XLMXUUQMSMKFMH-UZRURVBFSA-N. The full InChI is InChI=1S/C20H38O4/c1-2-3-4-11-14-19(22)15-12-9-7-5-6-8-10-13-16-20(23)24-18-17-21/h9,12,19,21-22H,2-8,10-11,13-18H2,1H3/b12-9-/t19-/m1/s1.
What are the key properties of 2-hydroxyethyl (Z,12R)-12-hydroxyoctadec-9-enoate?
2-hydroxyethyl (Z,12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 342.52 g/mol, XLogP of 4.53, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl (Z,12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 5354357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).