1-(2-chloro-4-methylphenyl)octan-2-one

C15H21ClO — CID 106865282

IUPAC1-(2-chloro-4-methylphenyl)octan-2-one
SMILESCCCCCCC(=O)Cc1ccc(C)cc1Cl
InChIInChI=1S/C15H21ClO/c1-3-4-5-6-7-14(17)11-13-9-8-12(2)10-15(13)16/h8-10H,3-7,11H2,1-2H3
InChIKeyMSYCKXUPVLFCLW-UHFFFAOYSA-N
MW252.78 g/mol
LogP4.73
Rot. Bonds7

About 1-(2-chloro-4-methylphenyl)octan-2-one

1-(2-chloro-4-methylphenyl)octan-2-one (PubChem CID 106865282) has the molecular formula C15H21ClO and a molecular weight of 252.78 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)octan-2-one.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)octan-2-one
PubChem CID106865282
Molecular FormulaC15H21ClO
Molecular Weight252.78 g/mol
Exact Mass252.13
IUPAC Name1-(2-chloro-4-methylphenyl)octan-2-one
SMILESCCCCCCC(=O)Cc1ccc(C)cc1Cl
InChIInChI=1S/C15H21ClO/c1-3-4-5-6-7-14(17)11-13-9-8-12(2)10-15(13)16/h8-10H,3-7,11H2,1-2H3
InChIKeyMSYCKXUPVLFCLW-UHFFFAOYSA-N
XLogP4.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.78
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-4-methylphenyl)heptan-2-one
CID 106865600
7-amino-1-(2-chloro-4-methylphenyl)heptan-2-one
CID 106871174
1-(2-chloro-4-methylphenyl)heptan-4-one
CID 106870128
1-(2-chlorophenyl)decan-2-one
CID 63409482
1-(2-methoxy-5-methylphenyl)nonan-2-one
CID 114965759
1-(4-methylphenyl)undecan-2-one
CID 63409898
1-(2-chloro-4-methylphenyl)-3-ethoxypropan-2-one
CID 106865364
5-amino-1-(2-chloro-4-methylphenyl)hexan-2-one
CID 106871241
1-(3-chloro-4-pyridinyl)octan-2-one
CID 114753056
7-amino-1-(2,4-dichlorophenyl)heptan-2-one
CID 116549900
1-(3,5-dimethylphenyl)undecan-2-one
CID 63409539
1-(2,4-dihydroxyphenyl)undecan-2-one
CID 21116378

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)octan-2-one?
The IUPAC name of 1-(2-chloro-4-methylphenyl)octan-2-one (CID 106865282) is 1-(2-chloro-4-methylphenyl)octan-2-one.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)octan-2-one?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)octan-2-one is CCCCCCC(=O)Cc1ccc(C)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)octan-2-one?
The InChIKey is MSYCKXUPVLFCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO/c1-3-4-5-6-7-14(17)11-13-9-8-12(2)10-15(13)16/h8-10H,3-7,11H2,1-2H3.
What are the key properties of 1-(2-chloro-4-methylphenyl)octan-2-one?
1-(2-chloro-4-methylphenyl)octan-2-one has a molecular weight of 252.78 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)octan-2-one is sourced from PubChem (CID 106865282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).