3-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanal

C12H14O3 — CID 121013341

IUPAC3-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanal
SMILESCOc1ccc(C(=O)C(C)(C)C=O)cc1
InChIInChI=1S/C12H14O3/c1-12(2,8-13)11(14)9-4-6-10(15-3)7-5-9/h4-8H,1-3H3
InChIKeyAGNXWAHNAGXPME-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.10
Rot. Bonds4

About 3-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanal

3-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanal (PubChem CID 121013341) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanal.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanal
PubChem CID121013341
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name3-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanal
SMILESCOc1ccc(C(=O)C(C)(C)C=O)cc1
InChIInChI=1S/C12H14O3/c1-12(2,8-13)11(14)9-4-6-10(15-3)7-5-9/h4-8H,1-3H3
InChIKeyAGNXWAHNAGXPME-UHFFFAOYSA-N
XLogP2.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1,2-bis(4-methoxyphenyl)propan-1-one
CID 129261159
2,2,2-triiodo-1-(4-methoxyphenyl)ethanone
CID 86080929
1-(4-methoxyphenyl)-2-methyl-2-(methylamino)propan-1-one
CID 19866956
(2S,3S)-2,3-dihydroxy-2,3-bis(4-methoxybenzoyl)butanedioic acid
CID 66875563
1-(4-methoxyphenyl)-2-methyl-2-trimethylsilyloxypropan-1-one
CID 101490737
1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene;terephthalic acid
CID 22421309
N-formyl-4-methoxybenzamide
CID 10856056
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
2,2-difluoro-1-(4-methoxyphenyl)ethanone
CID 11593558
tert-butyl N-(4-methoxybenzoyl)carbamate
CID 14221825
2,2-dimethyl-1-(4-methylsulfanylphenyl)propan-1-one;1-(4-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 159934991

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanal?
The IUPAC name of 3-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanal (CID 121013341) is 3-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanal.
What is the SMILES notation for 3-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanal?
The canonical SMILES for 3-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanal is COc1ccc(C(=O)C(C)(C)C=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanal?
The InChIKey is AGNXWAHNAGXPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-12(2,8-13)11(14)9-4-6-10(15-3)7-5-9/h4-8H,1-3H3.
What are the key properties of 3-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanal?
3-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanal has a molecular weight of 206.24 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanal is sourced from PubChem (CID 121013341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).