(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(3,4-dimethylphenyl)-2-methylprop-2-enal
CID 131473075
(E)-3-(3-methoxy-4-methylphenyl)prop-2-enal;(E)-3-(4-methoxy-3-methylphenyl)prop-2-enal
CID 161195090
4-but-1-enyl-1,2-dimethylbenzene
CID 54516988
4-(3,3-dimethylbut-1-enyl)-1,2-dimethylbenzene
CID 135010442
(E)-3-(3,4-dimethylphenyl)prop-2-en-1-ol
CID 21017863
4-[(Z)-2-(3,4-dimethylphenyl)ethenyl]pyridine
CID 142200256
4-amino-3-methylbenzaldehyde;3,4-dimethylbenzaldehyde
CID 161093718
4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,2-dimethylbenzene
CID 10999067
4-[(E)-but-1-enyl]-1,2-dimethylbenzene;methanamine
CID 144895148
4-(3,4-dimethylphenyl)-N-ethylbut-3-en-1-amine
CID 79592282
ethane;4-ethenyl-1,2-dimethylbenzene
CID 142852203
N-[3-(3,4-dimethylphenyl)prop-2-enyl]acetamide
CID 169464973

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).