[2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl tetradecanoate

C20H36O5 — CID 10784497

IUPAC[2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC1(CO)CCC(=O)O1
InChIInChI=1S/C20H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(22)24-17-20(16-21)15-14-19(23)25-20/h21H,2-17H2,1H3
InChIKeyIJBRVCLEYDEESF-UHFFFAOYSA-N
MW356.50 g/mol
LogP4.30
Rot. Bonds15

About [2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl tetradecanoate

[2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl tetradecanoate (PubChem CID 10784497) has the molecular formula C20H36O5 and a molecular weight of 356.50 g/mol. Its IUPAC name is [2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl tetradecanoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl tetradecanoate
PubChem CID10784497
Molecular FormulaC20H36O5
Molecular Weight356.50 g/mol
Exact Mass356.26
IUPAC Name[2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC1(CO)CCC(=O)O1
InChIInChI=1S/C20H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(22)24-17-20(16-21)15-14-19(23)25-20/h21H,2-17H2,1H3
InChIKeyIJBRVCLEYDEESF-UHFFFAOYSA-N
XLogP4.30
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl tetradecanoate?
The IUPAC name of [2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl tetradecanoate (CID 10784497) is [2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl tetradecanoate.
What is the SMILES notation for [2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl tetradecanoate?
The canonical SMILES for [2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl tetradecanoate is CCCCCCCCCCCCCC(=O)OCC1(CO)CCC(=O)O1.
What is the InChIKey of [2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl tetradecanoate?
The InChIKey is IJBRVCLEYDEESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(22)24-17-20(16-21)15-14-19(23)25-20/h21H,2-17H2,1H3.
What are the key properties of [2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl tetradecanoate?
[2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl tetradecanoate has a molecular weight of 356.50 g/mol, XLogP of 4.30, 15 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 tetradecanoate is sourced from PubChem (CID 10784497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).