(E)-1-deuterio-2-methyl-3-(4-methylphenyl)prop-2-en-1-one

C11H12O — CID 167622217

IUPAC(E)-1-deuterio-2-methyl-3-(4-methylphenyl)prop-2-en-1-one
SMILES[2H]C(=O)/C(C)=C/c1ccc(C)cc1
InChIInChI=1S/C11H12O/c1-9-3-5-11(6-4-9)7-10(2)8-12/h3-8H,1-2H3/b10-7+/i8D
InChIKeyMPHJYKZNGMSGNF-NNJAVUKISA-N
MW161.22 g/mol
LogP2.60
Rot. Bonds2

About (E)-1-deuterio-2-methyl-3-(4-methylphenyl)prop-2-en-1-one

(E)-1-deuterio-2-methyl-3-(4-methylphenyl)prop-2-en-1-one (PubChem CID 167622217) has the molecular formula C11H12O and a molecular weight of 161.22 g/mol. Its IUPAC name is (E)-1-deuterio-2-methyl-3-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-deuterio-2-methyl-3-(4-methylphenyl)prop-2-en-1-one
PubChem CID167622217
Molecular FormulaC11H12O
Molecular Weight161.22 g/mol
Exact Mass161.10
IUPAC Name(E)-1-deuterio-2-methyl-3-(4-methylphenyl)prop-2-en-1-one
SMILES[2H]C(=O)/C(C)=C/c1ccc(C)cc1
InChIInChI=1S/C11H12O/c1-9-3-5-11(6-4-9)7-10(2)8-12/h3-8H,1-2H3/b10-7+/i8D
InChIKeyMPHJYKZNGMSGNF-NNJAVUKISA-N
XLogP2.60
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 ≤ 52.60
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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Related Compounds

3-(4-bromophenyl)-2-methylprop-2-enal
CID 71356769
2-fluoro-3-(4-methylphenyl)prop-2-enoic acid
CID 54302276
1-(2,2-difluoroethenyl)-4-methylbenzene
CID 6424286
methyl 2-methyl-3-(4-methylphenyl)prop-2-enoate
CID 71350081
2-(4-methylphenyl)-1-phosphanylethenol
CID 142187482
[(E)-1-(4-methylphenyl)-3-phosphanylprop-1-en-2-yl]phosphane
CID 173489734
(2E,4E)-4-methyl-1-(4-methylphenyl)-5-phenylpenta-2,4-dien-1-one
CID 1236722
(E)-2-(4-methoxyphenyl)-3-(4-methylphenyl)prop-2-enal
CID 102460095
(2E,4Z)-4-methyl-1-(4-methylphenyl)-5-phenylpenta-2,4-dien-1-one
CID 51661966
(Z)-3-(bromomethyl)-4-(4-methylphenyl)but-3-en-2-one
CID 10923040
[(1E,5E)-5-acetyloxy-1,6-bis(4-methylphenyl)hexa-1,5-dien-3-yn-2-yl] acetate
CID 134977244
sodium;hydride;4-methylbenzaldehyde
CID 173013137

Frequently Asked Questions

What is the IUPAC name of (E)-1-deuterio-2-methyl-3-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-deuterio-2-methyl-3-(4-methylphenyl)prop-2-en-1-one (CID 167622217) is (E)-1-deuterio-2-methyl-3-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-deuterio-2-methyl-3-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-deuterio-2-methyl-3-(4-methylphenyl)prop-2-en-1-one is [2H]C(=O)/C(C)=C/c1ccc(C)cc1.
What is the InChIKey of (E)-1-deuterio-2-methyl-3-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is MPHJYKZNGMSGNF-NNJAVUKISA-N. The full InChI is InChI=1S/C11H12O/c1-9-3-5-11(6-4-9)7-10(2)8-12/h3-8H,1-2H3/b10-7+/i8D.
What are the key properties of (E)-1-deuterio-2-methyl-3-(4-methylphenyl)prop-2-en-1-one?
(E)-1-deuterio-2-methyl-3-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 161.22 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-deuterio-2-methyl-3-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 167622217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).