[(Z)-2-methylbut-1-enyl] acetate

C7H12O2 — CID 15321786

IUPAC[(Z)-2-methylbut-1-enyl] acetate
SMILESCC/C(C)=C\OC(C)=O
InChIInChI=1S/C7H12O2/c1-4-6(2)5-9-7(3)8/h5H,4H2,1-3H3/b6-5-
InChIKeyPJJIBLJEHZPLNK-WAYWQWQTSA-N
MW128.17 g/mol
LogP1.86
Rot. Bonds2

About [(Z)-2-methylbut-1-enyl] acetate

[(Z)-2-methylbut-1-enyl] acetate (PubChem CID 15321786) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is [(Z)-2-methylbut-1-enyl] acetate.

Molecular Properties

Compound Name[(Z)-2-methylbut-1-enyl] acetate
PubChem CID15321786
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name[(Z)-2-methylbut-1-enyl] acetate
SMILESCC/C(C)=C\OC(C)=O
InChIInChI=1S/C7H12O2/c1-4-6(2)5-9-7(3)8/h5H,4H2,1-3H3/b6-5-
InChIKeyPJJIBLJEHZPLNK-WAYWQWQTSA-N
XLogP1.86
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 ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-2-methylbut-1-enyl] acetate?
The IUPAC name of [(Z)-2-methylbut-1-enyl] acetate (CID 15321786) is [(Z)-2-methylbut-1-enyl] acetate.
What is the SMILES notation for [(Z)-2-methylbut-1-enyl] acetate?
The canonical SMILES for [(Z)-2-methylbut-1-enyl] acetate is CC/C(C)=C\OC(C)=O.
What is the InChIKey of [(Z)-2-methylbut-1-enyl] acetate?
The InChIKey is PJJIBLJEHZPLNK-WAYWQWQTSA-N. The full InChI is InChI=1S/C7H12O2/c1-4-6(2)5-9-7(3)8/h5H,4H2,1-3H3/b6-5-.
What are the key properties of [(Z)-2-methylbut-1-enyl] acetate?
[(Z)-2-methylbut-1-enyl] acetate has a molecular weight of 128.17 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-methylbut-1-enyl] acetate is sourced from PubChem (CID 15321786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).