2-(4-methoxy-3-propan-2-ylphenyl)-2-oxoacetaldehyde

C12H14O3 — CID 82645508

IUPAC2-(4-methoxy-3-propan-2-ylphenyl)-2-oxoacetaldehyde
SMILESCOc1ccc(C(=O)C=O)cc1C(C)C
InChIInChI=1S/C12H14O3/c1-8(2)10-6-9(11(14)7-13)4-5-12(10)15-3/h4-8H,1-3H3
InChIKeyAMDPZSNSFNFZFH-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.20
Rot. Bonds4

About 2-(4-methoxy-3-propan-2-ylphenyl)-2-oxoacetaldehyde

2-(4-methoxy-3-propan-2-ylphenyl)-2-oxoacetaldehyde (PubChem CID 82645508) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-(4-methoxy-3-propan-2-ylphenyl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(4-methoxy-3-propan-2-ylphenyl)-2-oxoacetaldehyde
PubChem CID82645508
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name2-(4-methoxy-3-propan-2-ylphenyl)-2-oxoacetaldehyde
SMILESCOc1ccc(C(=O)C=O)cc1C(C)C
InChIInChI=1S/C12H14O3/c1-8(2)10-6-9(11(14)7-13)4-5-12(10)15-3/h4-8H,1-3H3
InChIKeyAMDPZSNSFNFZFH-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
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

2-(4-methoxy-3-propan-2-ylphenyl)-N-methyl-2-oxoacetamide
CID 82116578
2-(4-methoxy-3-methylphenyl)-2-oxoacetaldehyde
CID 83529774
2-(4-methoxy-3-propan-2-ylphenyl)-3-methylbut-2-enoic acid
CID 82296347
2-amino-3-(4-methoxy-3-propan-2-ylphenyl)-3-oxopropanoic acid
CID 116920480
(1-aminocyclopropyl)-(4-methoxy-3-propan-2-ylphenyl)methanone
CID 116924282
(4-methoxy-3-propan-2-ylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 58015998
1-[4-(4-methoxy-3-propan-2-ylbenzoyl)piperazin-1-yl]ethanone
CID 110761401
4-amino-1-(4-methoxy-3-propan-2-ylphenyl)butan-1-one
CID 82367309
2-(4-methoxy-3-propan-2-ylbenzoyl)cyclopropane-1-carboxylic acid
CID 116918505
1-(4-methoxy-3-propan-2-ylphenyl)-3-(propan-2-ylamino)propan-1-one
CID 94275905
N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-N-methyl-2-oxoacetamide
CID 115166361
methyl 4-(4-methoxy-3-propan-2-ylbenzoyl)piperazine-1-carboxylate
CID 110803260

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3-propan-2-ylphenyl)-2-oxoacetaldehyde?
The IUPAC name of 2-(4-methoxy-3-propan-2-ylphenyl)-2-oxoacetaldehyde (CID 82645508) is 2-(4-methoxy-3-propan-2-ylphenyl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(4-methoxy-3-propan-2-ylphenyl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(4-methoxy-3-propan-2-ylphenyl)-2-oxoacetaldehyde is COc1ccc(C(=O)C=O)cc1C(C)C.
What is the InChIKey of 2-(4-methoxy-3-propan-2-ylphenyl)-2-oxoacetaldehyde?
The InChIKey is AMDPZSNSFNFZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-8(2)10-6-9(11(14)7-13)4-5-12(10)15-3/h4-8H,1-3H3.
What are the key properties of 2-(4-methoxy-3-propan-2-ylphenyl)-2-oxoacetaldehyde?
2-(4-methoxy-3-propan-2-ylphenyl)-2-oxoacetaldehyde has a molecular weight of 206.24 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3-propan-2-ylphenyl)-2-oxoacetaldehyde is sourced from PubChem (CID 82645508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).