[2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl (Z)-octadec-9-enoate

C24H42O5 — CID 10645267

IUPAC[2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC1(CO)CCC(=O)O1
InChIInChI=1S/C24H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)28-21-24(20-25)19-18-23(27)29-24/h9-10,25H,2-8,11-21H2,1H3/b10-9-
InChIKeyPEAIWKSTMMPPID-KTKRTIGZSA-N
MW410.60 g/mol
LogP5.64
Rot. Bonds18

About [2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl (Z)-octadec-9-enoate

[2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl (Z)-octadec-9-enoate (PubChem CID 10645267) has the molecular formula C24H42O5 and a molecular weight of 410.60 g/mol. Its IUPAC name is [2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl (Z)-octadec-9-enoate
PubChem CID10645267
Molecular FormulaC24H42O5
Molecular Weight410.60 g/mol
Exact Mass410.30
IUPAC Name[2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC1(CO)CCC(=O)O1
InChIInChI=1S/C24H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)28-21-24(20-25)19-18-23(27)29-24/h9-10,25H,2-8,11-21H2,1H3/b10-9-
InChIKeyPEAIWKSTMMPPID-KTKRTIGZSA-N
XLogP5.64
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(hydroxymethyl)-5-oxooxolan-2-yl]methyl (Z)-octadec-9-enoate?
The IUPAC name of [2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl (Z)-octadec-9-enoate (CID 10645267) is [2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl (Z)-octadec-9-enoate.
What is the SMILES notation for [2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl (Z)-octadec-9-enoate?
The canonical SMILES for [2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC1(CO)CCC(=O)O1.
What is the InChIKey of [2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl (Z)-octadec-9-enoate?
The InChIKey is PEAIWKSTMMPPID-KTKRTIGZSA-N. The full InChI is InChI=1S/C24H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)28-21-24(20-25)19-18-23(27)29-24/h9-10,25H,2-8,11-21H2,1H3/b10-9-.
What are the key properties of [2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl (Z)-octadec-9-enoate?
[2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl (Z)-octadec-9-enoate has a molecular weight of 410.60 g/mol, XLogP of 5.64, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl (Z)-octadec-9-enoate is sourced from PubChem (CID 10645267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).