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

C11H12Cl2O — CID 123198585

IUPAC3-(3,4-dichlorophenyl)-2-methylbutanal
SMILESCC(C=O)C(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H12Cl2O/c1-7(6-14)8(2)9-3-4-10(12)11(13)5-9/h3-8H,1-2H3
InChIKeyNYKSMESOAVSZHP-UHFFFAOYSA-N
MW231.12 g/mol
LogP3.93
Rot. Bonds3

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

3-(3,4-dichlorophenyl)-2-methylbutanal (PubChem CID 123198585) has the molecular formula C11H12Cl2O and a molecular weight of 231.12 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-2-methylbutanal.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-2-methylbutanal
PubChem CID123198585
Molecular FormulaC11H12Cl2O
Molecular Weight231.12 g/mol
Exact Mass230.03
IUPAC Name3-(3,4-dichlorophenyl)-2-methylbutanal
SMILESCC(C=O)C(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H12Cl2O/c1-7(6-14)8(2)9-3-4-10(12)11(13)5-9/h3-8H,1-2H3
InChIKeyNYKSMESOAVSZHP-UHFFFAOYSA-N
XLogP3.93
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 ≤ 53.93
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

2-(3,4-dichlorophenyl)-2-(dimethylamino)acetaldehyde
CID 116908705
2-chloro-3-(3,4-dichlorophenyl)butanoic acid
CID 83662565
CID 87727172
CID 87727172
(2R)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile
CID 94256868
1,2-dichloro-4-(3-chlorohexan-2-yl)benzene
CID 83051567
1-(3,4-dichlorophenyl)-3-methylbutane-1,2-diol
CID 103456454
4-butan-2-yl-1,2-dichlorobenzene
CID 22095706
4-[(2R)-butan-2-yl]-1,2-dichlorobenzene
CID 118120399
1-(3,4-dichlorophenyl)-N,N-dimethylethanamine
CID 116914680
2-(4-chloro-3-methylphenyl)propanal
CID 57241327
2-cyclopentyl-2-(3,4-dichlorophenyl)acetaldehyde
CID 87324074
2-(3,4-dichlorophenyl)sulfanylpropanal
CID 165440093

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-2-methylbutanal?
The IUPAC name of 3-(3,4-dichlorophenyl)-2-methylbutanal (CID 123198585) is 3-(3,4-dichlorophenyl)-2-methylbutanal.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-2-methylbutanal?
The canonical SMILES for 3-(3,4-dichlorophenyl)-2-methylbutanal is CC(C=O)C(C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-2-methylbutanal?
The InChIKey is NYKSMESOAVSZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O/c1-7(6-14)8(2)9-3-4-10(12)11(13)5-9/h3-8H,1-2H3.
What are the key properties of 3-(3,4-dichlorophenyl)-2-methylbutanal?
3-(3,4-dichlorophenyl)-2-methylbutanal has a molecular weight of 231.12 g/mol, XLogP of 3.93, 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-methylbutanal is sourced from PubChem (CID 123198585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).