(2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosanoate

C26H50O4 — CID 634319

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C26H50O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)28-22-24-23-29-26(2,3)30-24/h24H,4-23H2,1-3H3
InChIKeyXJIALXFNTMLYAV-UHFFFAOYSA-N
MW426.68 g/mol
LogP7.72
Rot. Bonds20

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosanoate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosanoate (PubChem CID 634319) has the molecular formula C26H50O4 and a molecular weight of 426.68 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosanoate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosanoate
PubChem CID634319
Molecular FormulaC26H50O4
Molecular Weight426.68 g/mol
Exact Mass426.37
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C26H50O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)28-22-24-23-29-26(2,3)30-24/h24H,4-23H2,1-3H3
InChIKeyXJIALXFNTMLYAV-UHFFFAOYSA-N
XLogP7.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosanoate 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 (2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosanoate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosanoate (CID 634319) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosanoate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosanoate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OCC1COC(C)(C)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosanoate?
The InChIKey is XJIALXFNTMLYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)28-22-24-23-29-26(2,3)30-24/h24H,4-23H2,1-3H3.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosanoate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosanoate has a molecular weight of 426.68 g/mol, XLogP of 7.72, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosanoate is sourced from PubChem (CID 634319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).