3-methylbut-3-en-2-yl acetate

C7H12O2 — CID 21493245

IUPAC3-methylbut-3-en-2-yl acetate
SMILESC=C(C)C(C)OC(C)=O
InChIInChI=1S/C7H12O2/c1-5(2)6(3)9-7(4)8/h6H,1H2,2-4H3
InChIKeyDCCHMIMNGZITSV-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.51
Rot. Bonds2

About 3-methylbut-3-en-2-yl acetate

3-methylbut-3-en-2-yl acetate (PubChem CID 21493245) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 3-methylbut-3-en-2-yl acetate.

Molecular Properties

Compound Name3-methylbut-3-en-2-yl acetate
PubChem CID21493245
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name3-methylbut-3-en-2-yl acetate
SMILESC=C(C)C(C)OC(C)=O
InChIInChI=1S/C7H12O2/c1-5(2)6(3)9-7(4)8/h6H,1H2,2-4H3
InChIKeyDCCHMIMNGZITSV-UHFFFAOYSA-N
XLogP1.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methylbut-3-en-2-yl 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 3-methylbut-3-en-2-yl acetate?
The IUPAC name of 3-methylbut-3-en-2-yl acetate (CID 21493245) is 3-methylbut-3-en-2-yl acetate.
What is the SMILES notation for 3-methylbut-3-en-2-yl acetate?
The canonical SMILES for 3-methylbut-3-en-2-yl acetate is C=C(C)C(C)OC(C)=O.
What is the InChIKey of 3-methylbut-3-en-2-yl acetate?
The InChIKey is DCCHMIMNGZITSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-5(2)6(3)9-7(4)8/h6H,1H2,2-4H3.
What are the key properties of 3-methylbut-3-en-2-yl acetate?
3-methylbut-3-en-2-yl acetate has a molecular weight of 128.17 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-3-en-2-yl acetate is sourced from PubChem (CID 21493245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).