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

C24H46O4 — CID 633404

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C24H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)26-20-22-21-27-24(2,3)28-22/h22H,4-21H2,1-3H3
InChIKeyOSKVRYMCKSTGKS-UHFFFAOYSA-N
MW398.63 g/mol
LogP6.94
Rot. Bonds18

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

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl octadecanoate (PubChem CID 633404) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl octadecanoate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl octadecanoate
PubChem CID633404
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C24H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)26-20-22-21-27-24(2,3)28-22/h22H,4-21H2,1-3H3
InChIKeyOSKVRYMCKSTGKS-UHFFFAOYSA-N
XLogP6.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.94
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 octadecanoate 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 octadecanoate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl octadecanoate (CID 633404) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl octadecanoate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl octadecanoate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC1COC(C)(C)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl octadecanoate?
The InChIKey is OSKVRYMCKSTGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)26-20-22-21-27-24(2,3)28-22/h22H,4-21H2,1-3H3.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl octadecanoate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl octadecanoate has a molecular weight of 398.63 g/mol, XLogP of 6.94, 18 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 octadecanoate is sourced from PubChem (CID 633404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).