[(E)-(2,2-dimethyl-1,3-dioxolan-4-ylidene)methyl] acetate

C8H12O4 — CID 101424507

IUPAC[(E)-(2,2-dimethyl-1,3-dioxolan-4-ylidene)methyl] acetate
SMILESCC(=O)O/C=C1\COC(C)(C)O1
InChIInChI=1S/C8H12O4/c1-6(9)10-4-7-5-11-8(2,3)12-7/h4H,5H2,1-3H3/b7-4+
InChIKeyCRZSRKVGCYAMFD-QPJJXVBHSA-N
MW172.18 g/mol
LogP1.17
Rot. Bonds1

About [(E)-(2,2-dimethyl-1,3-dioxolan-4-ylidene)methyl] acetate

[(E)-(2,2-dimethyl-1,3-dioxolan-4-ylidene)methyl] acetate (PubChem CID 101424507) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is [(E)-(2,2-dimethyl-1,3-dioxolan-4-ylidene)methyl] acetate.

Molecular Properties

Compound Name[(E)-(2,2-dimethyl-1,3-dioxolan-4-ylidene)methyl] acetate
PubChem CID101424507
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name[(E)-(2,2-dimethyl-1,3-dioxolan-4-ylidene)methyl] acetate
SMILESCC(=O)O/C=C1\COC(C)(C)O1
InChIInChI=1S/C8H12O4/c1-6(9)10-4-7-5-11-8(2,3)12-7/h4H,5H2,1-3H3/b7-4+
InChIKeyCRZSRKVGCYAMFD-QPJJXVBHSA-N
XLogP1.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [(E)-(2,2-dimethyl-1,3-dioxolan-4-ylidene)methyl] acetate 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 [(E)-(2,2-dimethyl-1,3-dioxolan-4-ylidene)methyl] acetate?
The IUPAC name of [(E)-(2,2-dimethyl-1,3-dioxolan-4-ylidene)methyl] acetate (CID 101424507) is [(E)-(2,2-dimethyl-1,3-dioxolan-4-ylidene)methyl] acetate.
What is the SMILES notation for [(E)-(2,2-dimethyl-1,3-dioxolan-4-ylidene)methyl] acetate?
The canonical SMILES for [(E)-(2,2-dimethyl-1,3-dioxolan-4-ylidene)methyl] acetate is CC(=O)O/C=C1\COC(C)(C)O1.
What is the InChIKey of [(E)-(2,2-dimethyl-1,3-dioxolan-4-ylidene)methyl] acetate?
The InChIKey is CRZSRKVGCYAMFD-QPJJXVBHSA-N. The full InChI is InChI=1S/C8H12O4/c1-6(9)10-4-7-5-11-8(2,3)12-7/h4H,5H2,1-3H3/b7-4+.
What are the key properties of [(E)-(2,2-dimethyl-1,3-dioxolan-4-ylidene)methyl] acetate?
[(E)-(2,2-dimethyl-1,3-dioxolan-4-ylidene)methyl] acetate has a molecular weight of 172.18 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2,2-dimethyl-1,3-dioxolan-4-ylidene)methyl] acetate is sourced from PubChem (CID 101424507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).