(E)-1-deuterio-3-(3,4-dimethylphenyl)prop-2-en-1-one

C11H12O — CID 167550254

IUPAC(E)-1-deuterio-3-(3,4-dimethylphenyl)prop-2-en-1-one
SMILES[2H]C(=O)/C=C/c1ccc(C)c(C)c1
InChIInChI=1S/C11H12O/c1-9-5-6-11(4-3-7-12)8-10(9)2/h3-8H,1-2H3/b4-3+/i7D
InChIKeyCHQWEULTIOCNLZ-VHXQKINZSA-N
MW161.22 g/mol
LogP2.52
Rot. Bonds2

About (E)-1-deuterio-3-(3,4-dimethylphenyl)prop-2-en-1-one

(E)-1-deuterio-3-(3,4-dimethylphenyl)prop-2-en-1-one (PubChem CID 167550254) has the molecular formula C11H12O and a molecular weight of 161.22 g/mol. Its IUPAC name is (E)-1-deuterio-3-(3,4-dimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-deuterio-3-(3,4-dimethylphenyl)prop-2-en-1-one
PubChem CID167550254
Molecular FormulaC11H12O
Molecular Weight161.22 g/mol
Exact Mass161.10
IUPAC Name(E)-1-deuterio-3-(3,4-dimethylphenyl)prop-2-en-1-one
SMILES[2H]C(=O)/C=C/c1ccc(C)c(C)c1
InChIInChI=1S/C11H12O/c1-9-5-6-11(4-3-7-12)8-10(9)2/h3-8H,1-2H3/b4-3+/i7D
InChIKeyCHQWEULTIOCNLZ-VHXQKINZSA-N
XLogP2.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.22
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-deuterio-3-(3,4-dimethylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-deuterio-3-(3,4-dimethylphenyl)prop-2-en-1-one (CID 167550254) is (E)-1-deuterio-3-(3,4-dimethylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-deuterio-3-(3,4-dimethylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-deuterio-3-(3,4-dimethylphenyl)prop-2-en-1-one is [2H]C(=O)/C=C/c1ccc(C)c(C)c1.
What is the InChIKey of (E)-1-deuterio-3-(3,4-dimethylphenyl)prop-2-en-1-one?
The InChIKey is CHQWEULTIOCNLZ-VHXQKINZSA-N. The full InChI is InChI=1S/C11H12O/c1-9-5-6-11(4-3-7-12)8-10(9)2/h3-8H,1-2H3/b4-3+/i7D.
What are the key properties of (E)-1-deuterio-3-(3,4-dimethylphenyl)prop-2-en-1-one?
(E)-1-deuterio-3-(3,4-dimethylphenyl)prop-2-en-1-one has a molecular weight of 161.22 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-deuterio-3-(3,4-dimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 167550254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).