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

C18H34O4 — CID 541034

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C18H34O4/c1-4-5-6-7-8-9-10-11-12-13-17(19)20-14-16-15-21-18(2,3)22-16/h16H,4-15H2,1-3H3
InChIKeyMCDFASABJWCJAA-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.60
Rot. Bonds12

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

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl dodecanoate (PubChem CID 541034) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl dodecanoate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl dodecanoate
PubChem CID541034
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C18H34O4/c1-4-5-6-7-8-9-10-11-12-13-17(19)20-14-16-15-21-18(2,3)22-16/h16H,4-15H2,1-3H3
InChIKeyMCDFASABJWCJAA-UHFFFAOYSA-N
XLogP4.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.60
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 dodecanoate 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 dodecanoate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl dodecanoate (CID 541034) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl dodecanoate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl dodecanoate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl dodecanoate is CCCCCCCCCCCC(=O)OCC1COC(C)(C)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl dodecanoate?
The InChIKey is MCDFASABJWCJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-4-5-6-7-8-9-10-11-12-13-17(19)20-14-16-15-21-18(2,3)22-16/h16H,4-15H2,1-3H3.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl dodecanoate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl dodecanoate has a molecular weight of 314.47 g/mol, XLogP of 4.60, 12 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 dodecanoate is sourced from PubChem (CID 541034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).