4-(4-chlorophenyl)-4,5-dimethylhexanal

C14H19ClO — CID 90940577

IUPAC4-(4-chlorophenyl)-4,5-dimethylhexanal
SMILESCC(C)C(C)(CCC=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClO/c1-11(2)14(3,9-4-10-16)12-5-7-13(15)8-6-12/h5-8,10-11H,4,9H2,1-3H3
InChIKeyYXSIXMNWPOZVMF-UHFFFAOYSA-N
MW238.76 g/mol
LogP4.23
Rot. Bonds5

About 4-(4-chlorophenyl)-4,5-dimethylhexanal

4-(4-chlorophenyl)-4,5-dimethylhexanal (PubChem CID 90940577) has the molecular formula C14H19ClO and a molecular weight of 238.76 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-4,5-dimethylhexanal.

Molecular Properties

Compound Name4-(4-chlorophenyl)-4,5-dimethylhexanal
PubChem CID90940577
Molecular FormulaC14H19ClO
Molecular Weight238.76 g/mol
Exact Mass238.11
IUPAC Name4-(4-chlorophenyl)-4,5-dimethylhexanal
SMILESCC(C)C(C)(CCC=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClO/c1-11(2)14(3,9-4-10-16)12-5-7-13(15)8-6-12/h5-8,10-11H,4,9H2,1-3H3
InChIKeyYXSIXMNWPOZVMF-UHFFFAOYSA-N
XLogP4.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 54.23
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

(4R)-4-(4-chlorophenyl)-4-methylhexanal
CID 164682800
2-amino-2-(4-chlorophenyl)propanal
CID 174641123
3-(4-chlorophenyl)propanal;ethane
CID 142069464
3-(4-chlorophenyl)-2,6,6-trimethylheptan-3-ol
CID 155261588
5-(4-chlorophenyl)-N,N,2,5-tetramethyloctan-4-amine
CID 142076103
3-(4-chlorophenyl)propanal;dihydrochloride
CID 141114380
bis(1-tert-butyl-4-chlorobenzene);hydrate
CID 91871679
ethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate
CID 117047943
6-amino-4-(4-chlorophenyl)-2,4-dimethylhexan-3-one
CID 59670752
2-(4-chlorophenyl)pentan-2-ol
CID 23555553
3-(4-tert-butylphenyl)propanal
CID 87303470
3-[1-(4-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal
CID 55140473

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-4,5-dimethylhexanal?
The IUPAC name of 4-(4-chlorophenyl)-4,5-dimethylhexanal (CID 90940577) is 4-(4-chlorophenyl)-4,5-dimethylhexanal.
What is the SMILES notation for 4-(4-chlorophenyl)-4,5-dimethylhexanal?
The canonical SMILES for 4-(4-chlorophenyl)-4,5-dimethylhexanal is CC(C)C(C)(CCC=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-4,5-dimethylhexanal?
The InChIKey is YXSIXMNWPOZVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO/c1-11(2)14(3,9-4-10-16)12-5-7-13(15)8-6-12/h5-8,10-11H,4,9H2,1-3H3.
What are the key properties of 4-(4-chlorophenyl)-4,5-dimethylhexanal?
4-(4-chlorophenyl)-4,5-dimethylhexanal has a molecular weight of 238.76 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-4,5-dimethylhexanal is sourced from PubChem (CID 90940577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).