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

C7H12O2 — CID 3084426

IUPAC2-methylbut-3-en-2-yl acetate
SMILESC=CC(C)(C)OC(C)=O
InChIInChI=1S/C7H12O2/c1-5-7(3,4)9-6(2)8/h5H,1H2,2-4H3
InChIKeyZJVWGOLNVKJRDF-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.51
Rot. Bonds2

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

2-methylbut-3-en-2-yl acetate (PubChem CID 3084426) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 2-methylbut-3-en-2-yl acetate.

Molecular Properties

Compound Name2-methylbut-3-en-2-yl acetate
PubChem CID3084426
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name2-methylbut-3-en-2-yl acetate
SMILESC=CC(C)(C)OC(C)=O
InChIInChI=1S/C7H12O2/c1-5-7(3,4)9-6(2)8/h5H,1H2,2-4H3
InChIKeyZJVWGOLNVKJRDF-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-en-2-yl acetate?
The IUPAC name of 2-methylbut-3-en-2-yl acetate (CID 3084426) is 2-methylbut-3-en-2-yl acetate.
What is the SMILES notation for 2-methylbut-3-en-2-yl acetate?
The canonical SMILES for 2-methylbut-3-en-2-yl acetate is C=CC(C)(C)OC(C)=O.
What is the InChIKey of 2-methylbut-3-en-2-yl acetate?
The InChIKey is ZJVWGOLNVKJRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-5-7(3,4)9-6(2)8/h5H,1H2,2-4H3.
What are the key properties of 2-methylbut-3-en-2-yl acetate?
2-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 2-methylbut-3-en-2-yl acetate is sourced from PubChem (CID 3084426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).