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

C14H19ClO — CID 106865600

IUPAC1-(2-chloro-4-methylphenyl)heptan-2-one
SMILESCCCCCC(=O)Cc1ccc(C)cc1Cl
InChIInChI=1S/C14H19ClO/c1-3-4-5-6-13(16)10-12-8-7-11(2)9-14(12)15/h7-9H,3-6,10H2,1-2H3
InChIKeyBFWSPXPMNPPRMX-UHFFFAOYSA-N
MW238.76 g/mol
LogP4.34
Rot. Bonds6

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

1-(2-chloro-4-methylphenyl)heptan-2-one (PubChem CID 106865600) has the molecular formula C14H19ClO and a molecular weight of 238.76 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)heptan-2-one.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)heptan-2-one
PubChem CID106865600
Molecular FormulaC14H19ClO
Molecular Weight238.76 g/mol
Exact Mass238.11
IUPAC Name1-(2-chloro-4-methylphenyl)heptan-2-one
SMILESCCCCCC(=O)Cc1ccc(C)cc1Cl
InChIInChI=1S/C14H19ClO/c1-3-4-5-6-13(16)10-12-8-7-11(2)9-14(12)15/h7-9H,3-6,10H2,1-2H3
InChIKeyBFWSPXPMNPPRMX-UHFFFAOYSA-N
XLogP4.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 54.34
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)octan-2-one
CID 106865282
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-chloro-4-methylphenyl)-3-ethoxypropan-2-one
CID 106865364
5-amino-1-(2-chloro-4-methylphenyl)hexan-2-one
CID 106871241
1-(2-methoxy-5-methylphenyl)nonan-2-one
CID 114965759
1-(4-methylphenyl)undecan-2-one
CID 63409898
1-(3-chloro-4-pyridinyl)octan-2-one
CID 114753056
1-(2,6-dichlorophenyl)heptan-2-one
CID 62621571
2-chloro-1-ethyl-4-methylbenzene;ethane
CID 143541856
7-amino-1-(2,4-dichlorophenyl)heptan-2-one
CID 116549900

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)heptan-2-one?
The IUPAC name of 1-(2-chloro-4-methylphenyl)heptan-2-one (CID 106865600) is 1-(2-chloro-4-methylphenyl)heptan-2-one.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)heptan-2-one?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)heptan-2-one is CCCCCC(=O)Cc1ccc(C)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)heptan-2-one?
The InChIKey is BFWSPXPMNPPRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO/c1-3-4-5-6-13(16)10-12-8-7-11(2)9-14(12)15/h7-9H,3-6,10H2,1-2H3.
What are the key properties of 1-(2-chloro-4-methylphenyl)heptan-2-one?
1-(2-chloro-4-methylphenyl)heptan-2-one has a molecular weight of 238.76 g/mol, XLogP of 4.34, 6 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)heptan-2-one is sourced from PubChem (CID 106865600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).