1-(4-methoxy-3-methylphenyl)prop-2-en-1-one

C11H12O2 — CID 12610098

IUPAC1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
SMILESC=CC(=O)c1ccc(OC)c(C)c1
InChIInChI=1S/C11H12O2/c1-4-10(12)9-5-6-11(13-3)8(2)7-9/h4-7H,1H2,2-3H3
InChIKeyOWLVHEUYBCVLJN-UHFFFAOYSA-N
MW176.21 g/mol
LogP2.37
Rot. Bonds3

About 1-(4-methoxy-3-methylphenyl)prop-2-en-1-one

1-(4-methoxy-3-methylphenyl)prop-2-en-1-one (PubChem CID 12610098) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 1-(4-methoxy-3-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
PubChem CID12610098
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
SMILESC=CC(=O)c1ccc(OC)c(C)c1
InChIInChI=1S/C11H12O2/c1-4-10(12)9-5-6-11(13-3)8(2)7-9/h4-7H,1H2,2-3H3
InChIKeyOWLVHEUYBCVLJN-UHFFFAOYSA-N
XLogP2.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxy-3-methylphenyl)-2-oxoacetaldehyde
CID 83529774
1-(4-amino-3-methylphenyl)prop-2-en-1-one
CID 116553934
(E)-3-(4-hydroxyphenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
CID 39366987
(E)-1-(4-methoxy-3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10712323
1-(4-methoxy-3-methylphenyl)-2,2-dimethylpropan-1-one
CID 15324535
1-(3,4-diethoxyphenyl)prop-2-en-1-one
CID 114982504
2-hydroxy-1-(4-methoxy-3-methylphenyl)-2-methylpropan-1-one
CID 116920361
4-methoxy-3-methylbenzoyl cyanide
CID 116918931
1-[4-(2-methyl-4-prop-2-enoylphenyl)phenyl]prop-2-en-1-one
CID 141321542
2-bromo-1-(4-methoxy-3-methylphenyl)ethanone
CID 13440066
1-(2-hydroxy-3-methoxy-6-methylphenyl)prop-2-en-1-one
CID 606040
(4-hydroxyphenyl)-(4-methoxy-3-methylphenyl)methanone
CID 70142361

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-methylphenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-methoxy-3-methylphenyl)prop-2-en-1-one (CID 12610098) is 1-(4-methoxy-3-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-methoxy-3-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-methoxy-3-methylphenyl)prop-2-en-1-one is C=CC(=O)c1ccc(OC)c(C)c1.
What is the InChIKey of 1-(4-methoxy-3-methylphenyl)prop-2-en-1-one?
The InChIKey is OWLVHEUYBCVLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-4-10(12)9-5-6-11(13-3)8(2)7-9/h4-7H,1H2,2-3H3.
What are the key properties of 1-(4-methoxy-3-methylphenyl)prop-2-en-1-one?
1-(4-methoxy-3-methylphenyl)prop-2-en-1-one has a molecular weight of 176.21 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 12610098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).