[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z,12R)-12-hydroxyoctadec-9-enoate

C23H44O6 — CID 6912076

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC(CO)(CO)CO
InChIInChI=1S/C23H44O6/c1-2-3-4-11-14-21(27)15-12-9-7-5-6-8-10-13-16-22(28)29-20-23(17-24,18-25)19-26/h9,12,21,24-27H,2-8,10-11,13-20H2,1H3/b12-9-/t21-/m1/s1
InChIKeyLWVWRVPXEAYXDT-ZDKIGPTLSA-N
MW416.60 g/mol
LogP3.50
Rot. Bonds20

About [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z,12R)-12-hydroxyoctadec-9-enoate

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z,12R)-12-hydroxyoctadec-9-enoate (PubChem CID 6912076) has the molecular formula C23H44O6 and a molecular weight of 416.60 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z,12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z,12R)-12-hydroxyoctadec-9-enoate
PubChem CID6912076
Molecular FormulaC23H44O6
Molecular Weight416.60 g/mol
Exact Mass416.31
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC(CO)(CO)CO
InChIInChI=1S/C23H44O6/c1-2-3-4-11-14-21(27)15-12-9-7-5-6-8-10-13-16-22(28)29-20-23(17-24,18-25)19-26/h9,12,21,24-27H,2-8,10-11,13-20H2,1H3/b12-9-/t21-/m1/s1
InChIKeyLWVWRVPXEAYXDT-ZDKIGPTLSA-N
XLogP3.50
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.60
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z,12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z,12R)-12-hydroxyoctadec-9-enoate (CID 6912076) is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z,12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z,12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z,12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC(CO)(CO)CO.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z,12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is LWVWRVPXEAYXDT-ZDKIGPTLSA-N. The full InChI is InChI=1S/C23H44O6/c1-2-3-4-11-14-21(27)15-12-9-7-5-6-8-10-13-16-22(28)29-20-23(17-24,18-25)19-26/h9,12,21,24-27H,2-8,10-11,13-20H2,1H3/b12-9-/t21-/m1/s1.
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z,12R)-12-hydroxyoctadec-9-enoate?
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z,12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 416.60 g/mol, XLogP of 3.50, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z,12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 6912076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).