[(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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Related Compounds

[(E)-pent-2-en-2-yl] acetate
CID 12958660
4-(1,3,3-trimethyl-2-bicyclo[4.1.0]heptanyl)but-2-en-2-yl acetate
CID 539604
[(3R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-3-methylpentyl] acetate
CID 14470430
(2S)-1-[(2S)-3,3-dimethyloxiran-2-yl]propan-2-ol
CID 102348877
3-[(E)-but-2-enyl]-2,2-dimethyloxirane
CID 18345585
(5E,9E)-12-[(2R)-3,3-dimethyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-one
CID 6446781
[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl acetate
CID 14238819
tert-butyl (E)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enoate
CID 11172839
4-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)but-1-en-2-yl acetate
CID 132917848
methyl (3E,7E)-10-[(2R)-3,3-dimethyloxiran-2-yl]-4,8-dimethyldeca-3,7-dienoate
CID 44518287
[(2S)-3,3-dimethyloxiran-2-yl]methanol
CID 11105322
[(E)-1-methoxyprop-1-en-2-yl] acetate
CID 15038734

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).