[2-(3-butoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl octanoate

C20H36O6 — CID 121354380

IUPAC[2-(3-butoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl octanoate
SMILESCCCCCCCC(=O)OCC1COC(C)(CCC(=O)OCCCC)O1
InChIInChI=1S/C20H36O6/c1-4-6-8-9-10-11-18(21)24-15-17-16-25-20(3,26-17)13-12-19(22)23-14-7-5-2/h17H,4-16H2,1-3H3
InChIKeyZVFOKFHJNLDSLN-UHFFFAOYSA-N
MW372.50 g/mol
LogP4.15
Rot. Bonds14

About [2-(3-butoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl octanoate

[2-(3-butoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl octanoate (PubChem CID 121354380) has the molecular formula C20H36O6 and a molecular weight of 372.50 g/mol. Its IUPAC name is [2-(3-butoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl octanoate.

Molecular Properties

Compound Name[2-(3-butoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl octanoate
PubChem CID121354380
Molecular FormulaC20H36O6
Molecular Weight372.50 g/mol
Exact Mass372.25
IUPAC Name[2-(3-butoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl octanoate
SMILESCCCCCCCC(=O)OCC1COC(C)(CCC(=O)OCCCC)O1
InChIInChI=1S/C20H36O6/c1-4-6-8-9-10-11-18(21)24-15-17-16-25-20(3,26-17)13-12-19(22)23-14-7-5-2/h17H,4-16H2,1-3H3
InChIKeyZVFOKFHJNLDSLN-UHFFFAOYSA-N
XLogP4.15
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(3-butoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(3-butoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl octanoate?
The IUPAC name of [2-(3-butoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl octanoate (CID 121354380) is [2-(3-butoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl octanoate.
What is the SMILES notation for [2-(3-butoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl octanoate?
The canonical SMILES for [2-(3-butoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl octanoate is CCCCCCCC(=O)OCC1COC(C)(CCC(=O)OCCCC)O1.
What is the InChIKey of [2-(3-butoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl octanoate?
The InChIKey is ZVFOKFHJNLDSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O6/c1-4-6-8-9-10-11-18(21)24-15-17-16-25-20(3,26-17)13-12-19(22)23-14-7-5-2/h17H,4-16H2,1-3H3.
What are the key properties of [2-(3-butoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl octanoate?
[2-(3-butoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl octanoate has a molecular weight of 372.50 g/mol, XLogP of 4.15, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-butoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl octanoate is sourced from PubChem (CID 121354380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).