(E)-1-(3,3-dimethyloxiran-2-yl)pent-2-en-1-one

C9H14O2 — CID 13288664

IUPAC(E)-1-(3,3-dimethyloxiran-2-yl)pent-2-en-1-one
SMILESCC/C=C/C(=O)C1OC1(C)C
InChIInChI=1S/C9H14O2/c1-4-5-6-7(10)8-9(2,3)11-8/h5-6,8H,4H2,1-3H3/b6-5+
InChIKeyZEJNXCMFKMFFGP-AATRIKPKSA-N
MW154.21 g/mol
LogP1.70
Rot. Bonds3

About (E)-1-(3,3-dimethyloxiran-2-yl)pent-2-en-1-one

(E)-1-(3,3-dimethyloxiran-2-yl)pent-2-en-1-one (PubChem CID 13288664) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (E)-1-(3,3-dimethyloxiran-2-yl)pent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,3-dimethyloxiran-2-yl)pent-2-en-1-one
PubChem CID13288664
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(E)-1-(3,3-dimethyloxiran-2-yl)pent-2-en-1-one
SMILESCC/C=C/C(=O)C1OC1(C)C
InChIInChI=1S/C9H14O2/c1-4-5-6-7(10)8-9(2,3)11-8/h5-6,8H,4H2,1-3H3/b6-5+
InChIKeyZEJNXCMFKMFFGP-AATRIKPKSA-N
XLogP1.70
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-Crotonoyl-2-methyloxirane
CID 14196628
1-(3,3-Dimethyloxiran-2-yl)-3-methylbut-2-en-1-one
CID 130027980
(E)-1-(2,3-dimethyloxiran-2-yl)hept-2-en-1-one
CID 14297181
3-Methyl-2,3-epoxY-4-keto-hepten-5
CID 14493050
(E)-1-(3-methyloxiran-2-yl)hept-2-en-1-one
CID 139265603
1-Methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 319922
1-(3,3-Dimethyloxiran-2-yl)buta-2,3-dien-1-one
CID 45120342
(E)-1-(oxiran-2-yl)but-2-en-1-one
CID 59360633
(E)-4-methyl-1-(oxiran-2-yl)pent-2-en-1-one
CID 89002141
(Z)-2-methyl-4-(3-methyloxiran-2-yl)-4-oxobut-2-enal
CID 89353677
(Z)-1-(3-methyloxiran-2-yl)but-2-en-1-one
CID 156679858
1-[(2R,3S)-3-methyloxiran-2-yl]ethanone;(E)-pent-3-en-2-one
CID 158830826

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,3-dimethyloxiran-2-yl)pent-2-en-1-one?
The IUPAC name of (E)-1-(3,3-dimethyloxiran-2-yl)pent-2-en-1-one (CID 13288664) is (E)-1-(3,3-dimethyloxiran-2-yl)pent-2-en-1-one.
What is the SMILES notation for (E)-1-(3,3-dimethyloxiran-2-yl)pent-2-en-1-one?
The canonical SMILES for (E)-1-(3,3-dimethyloxiran-2-yl)pent-2-en-1-one is CC/C=C/C(=O)C1OC1(C)C.
What is the InChIKey of (E)-1-(3,3-dimethyloxiran-2-yl)pent-2-en-1-one?
The InChIKey is ZEJNXCMFKMFFGP-AATRIKPKSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-5-6-7(10)8-9(2,3)11-8/h5-6,8H,4H2,1-3H3/b6-5+.
What are the key properties of (E)-1-(3,3-dimethyloxiran-2-yl)pent-2-en-1-one?
(E)-1-(3,3-dimethyloxiran-2-yl)pent-2-en-1-one has a molecular weight of 154.21 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,3-dimethyloxiran-2-yl)pent-2-en-1-one is sourced from PubChem (CID 13288664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).