(E)-4-(3,3-dimethyloxiran-2-yl)but-3-en-2-one

C8H12O2 — CID 12014762

IUPAC(E)-4-(3,3-dimethyloxiran-2-yl)but-3-en-2-one
SMILESCC(=O)/C=C/C1OC1(C)C
InChIInChI=1S/C8H12O2/c1-6(9)4-5-7-8(2,3)10-7/h4-5,7H,1-3H3/b5-4+
InChIKeyTVZJUPYOFHGWOI-SNAWJCMRSA-N
MW140.18 g/mol
LogP1.31
Rot. Bonds2

About (E)-4-(3,3-dimethyloxiran-2-yl)but-3-en-2-one

(E)-4-(3,3-dimethyloxiran-2-yl)but-3-en-2-one (PubChem CID 12014762) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (E)-4-(3,3-dimethyloxiran-2-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(3,3-dimethyloxiran-2-yl)but-3-en-2-one
PubChem CID12014762
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(E)-4-(3,3-dimethyloxiran-2-yl)but-3-en-2-one
SMILESCC(=O)/C=C/C1OC1(C)C
InChIInChI=1S/C8H12O2/c1-6(9)4-5-7-8(2,3)10-7/h4-5,7H,1-3H3/b5-4+
InChIKeyTVZJUPYOFHGWOI-SNAWJCMRSA-N
XLogP1.31
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.31
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-(3,3-dimethyloxiran-2-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(3,3-dimethyloxiran-2-yl)but-3-en-2-one (CID 12014762) is (E)-4-(3,3-dimethyloxiran-2-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(3,3-dimethyloxiran-2-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(3,3-dimethyloxiran-2-yl)but-3-en-2-one is CC(=O)/C=C/C1OC1(C)C.
What is the InChIKey of (E)-4-(3,3-dimethyloxiran-2-yl)but-3-en-2-one?
The InChIKey is TVZJUPYOFHGWOI-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H12O2/c1-6(9)4-5-7-8(2,3)10-7/h4-5,7H,1-3H3/b5-4+.
What are the key properties of (E)-4-(3,3-dimethyloxiran-2-yl)but-3-en-2-one?
(E)-4-(3,3-dimethyloxiran-2-yl)but-3-en-2-one has a molecular weight of 140.18 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,3-dimethyloxiran-2-yl)but-3-en-2-one is sourced from PubChem (CID 12014762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).