[(E)-4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl] acetate

C10H16O3 — CID 134995813

IUPAC[(E)-4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl] acetate
SMILESCC(=O)O/C(C)=C/CC1OC1(C)C
InChIInChI=1S/C10H16O3/c1-7(12-8(2)11)5-6-9-10(3,4)13-9/h5,9H,6H2,1-4H3/b7-5+
InChIKeyXLRBMHNINBUCOL-FNORWQNLSA-N
MW184.23 g/mol
LogP2.02
Rot. Bonds3

About [(E)-4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl] acetate

[(E)-4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl] acetate (PubChem CID 134995813) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is [(E)-4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl] acetate
PubChem CID134995813
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name[(E)-4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl] acetate
SMILESCC(=O)O/C(C)=C/CC1OC1(C)C
InChIInChI=1S/C10H16O3/c1-7(12-8(2)11)5-6-9-10(3,4)13-9/h5,9H,6H2,1-4H3/b7-5+
InChIKeyXLRBMHNINBUCOL-FNORWQNLSA-N
XLogP2.02
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl] acetate?
The IUPAC name of [(E)-4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl] acetate (CID 134995813) is [(E)-4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl] acetate.
What is the SMILES notation for [(E)-4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl] acetate?
The canonical SMILES for [(E)-4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl] acetate is CC(=O)O/C(C)=C/CC1OC1(C)C.
What is the InChIKey of [(E)-4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl] acetate?
The InChIKey is XLRBMHNINBUCOL-FNORWQNLSA-N. The full InChI is InChI=1S/C10H16O3/c1-7(12-8(2)11)5-6-9-10(3,4)13-9/h5,9H,6H2,1-4H3/b7-5+.
What are the key properties of [(E)-4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl] acetate?
[(E)-4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl] acetate has a molecular weight of 184.23 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl] acetate is sourced from PubChem (CID 134995813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).