(4R)-4-(4-chlorophenyl)-4-methylhexanal

C13H17ClO — CID 164682800

IUPAC(4R)-4-(4-chlorophenyl)-4-methylhexanal
SMILESCC[C@](C)(CCC=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO/c1-3-13(2,9-4-10-15)11-5-7-12(14)8-6-11/h5-8,10H,3-4,9H2,1-2H3/t13-/m1/s1
InChIKeyLUXZXAQLKBSJQO-CYBMUJFWSA-N
MW224.73 g/mol
LogP3.99
Rot. Bonds5

About (4R)-4-(4-chlorophenyl)-4-methylhexanal

(4R)-4-(4-chlorophenyl)-4-methylhexanal (PubChem CID 164682800) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is (4R)-4-(4-chlorophenyl)-4-methylhexanal.

Molecular Properties

Compound Name(4R)-4-(4-chlorophenyl)-4-methylhexanal
PubChem CID164682800
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name(4R)-4-(4-chlorophenyl)-4-methylhexanal
SMILESCC[C@](C)(CCC=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO/c1-3-13(2,9-4-10-15)11-5-7-12(14)8-6-11/h5-8,10H,3-4,9H2,1-2H3/t13-/m1/s1
InChIKeyLUXZXAQLKBSJQO-CYBMUJFWSA-N
XLogP3.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.99
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

4-(4-chlorophenyl)-4,5-dimethylhexanal
CID 90940577
1-chloro-4-(2-chlorobutan-2-yl)benzene
CID 71318161
3-methyl-3-(4-methylphenyl)pentan-1-amine
CID 126514675
2-(4-chlorophenyl)pentan-2-ol
CID 23555553
2-amino-2-(4-chlorophenyl)propanal
CID 174641123
3-(4-chlorophenyl)propanal;ethane
CID 142069464
2-(4-chlorophenyl)butan-2-yl acetate
CID 177419168
3-(4-chlorophenyl)propanal;dihydrochloride
CID 141114380
4-amino-4-(3,4-dichlorophenyl)heptanal
CID 143506221
bis(1-tert-butyl-4-chlorobenzene);hydrate
CID 91871679
N-(2-methyl-2-phenylbutyl)formamide
CID 149429107
3-(4-tert-butylphenyl)propanal
CID 87303470

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-chlorophenyl)-4-methylhexanal?
The IUPAC name of (4R)-4-(4-chlorophenyl)-4-methylhexanal (CID 164682800) is (4R)-4-(4-chlorophenyl)-4-methylhexanal.
What is the SMILES notation for (4R)-4-(4-chlorophenyl)-4-methylhexanal?
The canonical SMILES for (4R)-4-(4-chlorophenyl)-4-methylhexanal is CC[C@](C)(CCC=O)c1ccc(Cl)cc1.
What is the InChIKey of (4R)-4-(4-chlorophenyl)-4-methylhexanal?
The InChIKey is LUXZXAQLKBSJQO-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H17ClO/c1-3-13(2,9-4-10-15)11-5-7-12(14)8-6-11/h5-8,10H,3-4,9H2,1-2H3/t13-/m1/s1.
What are the key properties of (4R)-4-(4-chlorophenyl)-4-methylhexanal?
(4R)-4-(4-chlorophenyl)-4-methylhexanal has a molecular weight of 224.73 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-chlorophenyl)-4-methylhexanal is sourced from PubChem (CID 164682800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).