3-(3,4-dichlorophenyl)-2,2-dimethylpropanal

C11H12Cl2O — CID 14181025

IUPAC3-(3,4-dichlorophenyl)-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H12Cl2O/c1-11(2,7-14)6-8-3-4-9(12)10(13)5-8/h3-5,7H,6H2,1-2H3
InChIKeyTZYPJTMSPWZEFW-UHFFFAOYSA-N
MW231.12 g/mol
LogP3.76
Rot. Bonds3

About 3-(3,4-dichlorophenyl)-2,2-dimethylpropanal

3-(3,4-dichlorophenyl)-2,2-dimethylpropanal (PubChem CID 14181025) has the molecular formula C11H12Cl2O and a molecular weight of 231.12 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-2,2-dimethylpropanal
PubChem CID14181025
Molecular FormulaC11H12Cl2O
Molecular Weight231.12 g/mol
Exact Mass230.03
IUPAC Name3-(3,4-dichlorophenyl)-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H12Cl2O/c1-11(2,7-14)6-8-3-4-9(12)10(13)5-8/h3-5,7H,6H2,1-2H3
InChIKeyTZYPJTMSPWZEFW-UHFFFAOYSA-N
XLogP3.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.12
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dichlorophenyl)-2-hydroxy-2-methylpropanal
CID 66039817
3-(3,4-dichlorophenyl)-2,2-dimethylpropan-1-amine
CID 62739590
2-(4-chlorophenyl)-1-(3,4-dichlorophenyl)propan-2-ol
CID 65145380
3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanal
CID 130631347
4-[1-(3,4-dichlorophenyl)-2-hydroxypropan-2-yl]phenol
CID 83075227
3-(3,4-dichlorophenyl)-2-methoxy-2-methylpropanoic acid
CID 142389018
3-(3,4-dichlorophenyl)-2-(dimethylamino)-2-methylpropanoic acid
CID 11822623
2-[(3,4-dichlorophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149411
N-[4-(3,4-dichlorophenyl)-3,3-dimethylbutylidene]hydroxylamine
CID 173396921
1-(3,4-dichlorophenyl)-2-methyl-3-phenylpropan-2-ol
CID 63012421
3-(3,3-dimethyl-1,2-dihydroinden-5-yl)-2,2-dimethylpropanal
CID 129031612
diethyl 2-[(3,4-dichlorophenyl)methyl]-2-methylpropanedioate
CID 103972592

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-2,2-dimethylpropanal?
The IUPAC name of 3-(3,4-dichlorophenyl)-2,2-dimethylpropanal (CID 14181025) is 3-(3,4-dichlorophenyl)-2,2-dimethylpropanal.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-2,2-dimethylpropanal?
The canonical SMILES for 3-(3,4-dichlorophenyl)-2,2-dimethylpropanal is CC(C)(C=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-2,2-dimethylpropanal?
The InChIKey is TZYPJTMSPWZEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O/c1-11(2,7-14)6-8-3-4-9(12)10(13)5-8/h3-5,7H,6H2,1-2H3.
What are the key properties of 3-(3,4-dichlorophenyl)-2,2-dimethylpropanal?
3-(3,4-dichlorophenyl)-2,2-dimethylpropanal has a molecular weight of 231.12 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-2,2-dimethylpropanal is sourced from PubChem (CID 14181025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).