[(E)-4-acetyloxy-3-methylbut-2-enyl] acetate

C9H14O4 — CID 6436845

IUPAC[(E)-4-acetyloxy-3-methylbut-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)COC(C)=O
InChIInChI=1S/C9H14O4/c1-7(6-13-9(3)11)4-5-12-8(2)10/h4H,5-6H2,1-3H3/b7-4+
InChIKeyLJPNEMAMFITRSO-QPJJXVBHSA-N
MW186.21 g/mol
LogP1.06
Rot. Bonds4

About [(E)-4-acetyloxy-3-methylbut-2-enyl] acetate

[(E)-4-acetyloxy-3-methylbut-2-enyl] acetate (PubChem CID 6436845) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is [(E)-4-acetyloxy-3-methylbut-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-4-acetyloxy-3-methylbut-2-enyl] acetate
PubChem CID6436845
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name[(E)-4-acetyloxy-3-methylbut-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)COC(C)=O
InChIInChI=1S/C9H14O4/c1-7(6-13-9(3)11)4-5-12-8(2)10/h4H,5-6H2,1-3H3/b7-4+
InChIKeyLJPNEMAMFITRSO-QPJJXVBHSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(E)-4-acetyloxy-3-methylbut-2-enyl] acetate?
The IUPAC name of [(E)-4-acetyloxy-3-methylbut-2-enyl] acetate (CID 6436845) is [(E)-4-acetyloxy-3-methylbut-2-enyl] acetate.
What is the SMILES notation for [(E)-4-acetyloxy-3-methylbut-2-enyl] acetate?
The canonical SMILES for [(E)-4-acetyloxy-3-methylbut-2-enyl] acetate is CC(=O)OC/C=C(\C)COC(C)=O.
What is the InChIKey of [(E)-4-acetyloxy-3-methylbut-2-enyl] acetate?
The InChIKey is LJPNEMAMFITRSO-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H14O4/c1-7(6-13-9(3)11)4-5-12-8(2)10/h4H,5-6H2,1-3H3/b7-4+.
What are the key properties of [(E)-4-acetyloxy-3-methylbut-2-enyl] acetate?
[(E)-4-acetyloxy-3-methylbut-2-enyl] acetate has a molecular weight of 186.21 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-acetyloxy-3-methylbut-2-enyl] acetate is sourced from PubChem (CID 6436845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).