4,4-dichloro-2-methyl-3-phenylbutanal

C11H12Cl2O — CID 11128135

IUPAC4,4-dichloro-2-methyl-3-phenylbutanal
SMILESCC(C=O)C(c1ccccc1)C(Cl)Cl
InChIInChI=1S/C11H12Cl2O/c1-8(7-14)10(11(12)13)9-5-3-2-4-6-9/h2-8,10-11H,1H3
InChIKeyJVGPDMIBROHEHS-UHFFFAOYSA-N
MW231.12 g/mol
LogP3.41
Rot. Bonds4

About 4,4-dichloro-2-methyl-3-phenylbutanal

4,4-dichloro-2-methyl-3-phenylbutanal (PubChem CID 11128135) has the molecular formula C11H12Cl2O and a molecular weight of 231.12 g/mol. Its IUPAC name is 4,4-dichloro-2-methyl-3-phenylbutanal.

Molecular Properties

Compound Name4,4-dichloro-2-methyl-3-phenylbutanal
PubChem CID11128135
Molecular FormulaC11H12Cl2O
Molecular Weight231.12 g/mol
Exact Mass230.03
IUPAC Name4,4-dichloro-2-methyl-3-phenylbutanal
SMILESCC(C=O)C(c1ccccc1)C(Cl)Cl
InChIInChI=1S/C11H12Cl2O/c1-8(7-14)10(11(12)13)9-5-3-2-4-6-9/h2-8,10-11H,1H3
InChIKeyJVGPDMIBROHEHS-UHFFFAOYSA-N
XLogP3.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.12
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-phenylbutanal
CID 3024886
(2R)-2-chloro-2-phenylacetaldehyde
CID 92982743
[(1R)-1-chloroethyl]benzene
CID 642190
(2R,3R)-2-methyl-3-phenylpentanedial
CID 24741048
(2R,3R)-2-fluoro-3-phenylbutanal
CID 134987463
2-methyl-3,4-diphenylbutanal
CID 155047824
4-methyl-2,3-diphenylpentanoic acid
CID 13280236
(2R)-2-phenyl-2-propan-2-yloxyacetaldehyde
CID 124578012
(2R)-3-methyl-2-phenylbutanoic acid
CID 7290444
2,4,4-trimethyl-3-phenylhexanal
CID 174669090
(E,2S,3S)-2,4-dimethyl-3-phenylhept-4-enal
CID 102179027
(2-methyl-3-oxo-1-phenylpropyl) acetate
CID 122223707

Frequently Asked Questions

What is the IUPAC name of 4,4-dichloro-2-methyl-3-phenylbutanal?
The IUPAC name of 4,4-dichloro-2-methyl-3-phenylbutanal (CID 11128135) is 4,4-dichloro-2-methyl-3-phenylbutanal.
What is the SMILES notation for 4,4-dichloro-2-methyl-3-phenylbutanal?
The canonical SMILES for 4,4-dichloro-2-methyl-3-phenylbutanal is CC(C=O)C(c1ccccc1)C(Cl)Cl.
What is the InChIKey of 4,4-dichloro-2-methyl-3-phenylbutanal?
The InChIKey is JVGPDMIBROHEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O/c1-8(7-14)10(11(12)13)9-5-3-2-4-6-9/h2-8,10-11H,1H3.
What are the key properties of 4,4-dichloro-2-methyl-3-phenylbutanal?
4,4-dichloro-2-methyl-3-phenylbutanal has a molecular weight of 231.12 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dichloro-2-methyl-3-phenylbutanal is sourced from PubChem (CID 11128135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).