2-(4-methoxy-3-methylphenyl)-2-oxoacetaldehyde

C10H10O3 — CID 83529774

IUPAC2-(4-methoxy-3-methylphenyl)-2-oxoacetaldehyde
SMILESCOc1ccc(C(=O)C=O)cc1C
InChIInChI=1S/C10H10O3/c1-7-5-8(9(12)6-11)3-4-10(7)13-2/h3-6H,1-2H3
InChIKeyNSHPKBGJZMCHDF-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.39
Rot. Bonds3

About 2-(4-methoxy-3-methylphenyl)-2-oxoacetaldehyde

2-(4-methoxy-3-methylphenyl)-2-oxoacetaldehyde (PubChem CID 83529774) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 2-(4-methoxy-3-methylphenyl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(4-methoxy-3-methylphenyl)-2-oxoacetaldehyde
PubChem CID83529774
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name2-(4-methoxy-3-methylphenyl)-2-oxoacetaldehyde
SMILESCOc1ccc(C(=O)C=O)cc1C
InChIInChI=1S/C10H10O3/c1-7-5-8(9(12)6-11)3-4-10(7)13-2/h3-6H,1-2H3
InChIKeyNSHPKBGJZMCHDF-UHFFFAOYSA-N
XLogP1.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
CID 12610098
2-(4-methoxy-3-propan-2-ylphenyl)-2-oxoacetaldehyde
CID 82645508
(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
5-(4-methoxy-3-methylbenzoyl)-1H-pyrrole-2-carbaldehyde
CID 82386506
2-bromo-1-(4-methoxy-3-methylphenyl)ethanone
CID 13440066
4-methoxy-3-methylbenzoyl cyanide
CID 116918931
(4-hydroxyphenyl)-(4-methoxy-3-methylphenyl)methanone
CID 70142361
2-hydroxy-1-(4-methoxy-3-methylphenyl)-2-methylpropan-1-one
CID 116920361
(Z)-2-(4-methoxy-3-methylphenyl)but-2-enedioic acid
CID 82116687
(4-methoxy-3-methylphenyl) 4-formyloxybenzoate
CID 145128085

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3-methylphenyl)-2-oxoacetaldehyde?
The IUPAC name of 2-(4-methoxy-3-methylphenyl)-2-oxoacetaldehyde (CID 83529774) is 2-(4-methoxy-3-methylphenyl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(4-methoxy-3-methylphenyl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(4-methoxy-3-methylphenyl)-2-oxoacetaldehyde is COc1ccc(C(=O)C=O)cc1C.
What is the InChIKey of 2-(4-methoxy-3-methylphenyl)-2-oxoacetaldehyde?
The InChIKey is NSHPKBGJZMCHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-7-5-8(9(12)6-11)3-4-10(7)13-2/h3-6H,1-2H3.
What are the key properties of 2-(4-methoxy-3-methylphenyl)-2-oxoacetaldehyde?
2-(4-methoxy-3-methylphenyl)-2-oxoacetaldehyde has a molecular weight of 178.19 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3-methylphenyl)-2-oxoacetaldehyde is sourced from PubChem (CID 83529774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).