1-(2,6-dichlorophenyl)heptan-2-one

C13H16Cl2O — CID 62621571

IUPAC1-(2,6-dichlorophenyl)heptan-2-one
SMILESCCCCCC(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C13H16Cl2O/c1-2-3-4-6-10(16)9-11-12(14)7-5-8-13(11)15/h5,7-8H,2-4,6,9H2,1H3
InChIKeyYHJVQNFOHLZZLD-UHFFFAOYSA-N
MW259.18 g/mol
LogP4.69
Rot. Bonds6

About 1-(2,6-dichlorophenyl)heptan-2-one

1-(2,6-dichlorophenyl)heptan-2-one (PubChem CID 62621571) has the molecular formula C13H16Cl2O and a molecular weight of 259.18 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)heptan-2-one.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)heptan-2-one
PubChem CID62621571
Molecular FormulaC13H16Cl2O
Molecular Weight259.18 g/mol
Exact Mass258.06
IUPAC Name1-(2,6-dichlorophenyl)heptan-2-one
SMILESCCCCCC(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C13H16Cl2O/c1-2-3-4-6-10(16)9-11-12(14)7-5-8-13(11)15/h5,7-8H,2-4,6,9H2,1H3
InChIKeyYHJVQNFOHLZZLD-UHFFFAOYSA-N
XLogP4.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 54.69
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-(2,6-dichlorophenyl)-5-ethylsulfonylpentan-2-one
CID 65097700
1-(2-chlorophenyl)decan-2-one
CID 63409482
1-(2,6-dimethylphenyl)undecan-2-one
CID 115792441
1-(2,6-dichlorophenyl)-4-methoxybutan-2-one
CID 62620067
1-(2,6-dichlorophenyl)heptan-1-one
CID 114966663
7-amino-1-(2-chloro-6-fluorophenyl)heptan-2-one
CID 116549930
1-(2,6-dichlorophenyl)-5,5,5-trifluoropentan-2-one
CID 64567976
1-(2,6-dichlorophenyl)-4-methylheptan-2-one
CID 63409402
5-chloro-1-(2-chloro-6-fluorophenyl)pentan-2-one
CID 66044445
1-(2-chloro-4-methylphenyl)heptan-2-one
CID 106865600
1-phenylheptadecan-2-one
CID 12920609
1-(2-chloro-6-fluorophenyl)-5-methoxypentan-2-one
CID 63023516

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)heptan-2-one?
The IUPAC name of 1-(2,6-dichlorophenyl)heptan-2-one (CID 62621571) is 1-(2,6-dichlorophenyl)heptan-2-one.
What is the SMILES notation for 1-(2,6-dichlorophenyl)heptan-2-one?
The canonical SMILES for 1-(2,6-dichlorophenyl)heptan-2-one is CCCCCC(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of 1-(2,6-dichlorophenyl)heptan-2-one?
The InChIKey is YHJVQNFOHLZZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O/c1-2-3-4-6-10(16)9-11-12(14)7-5-8-13(11)15/h5,7-8H,2-4,6,9H2,1H3.
What are the key properties of 1-(2,6-dichlorophenyl)heptan-2-one?
1-(2,6-dichlorophenyl)heptan-2-one has a molecular weight of 259.18 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)heptan-2-one is sourced from PubChem (CID 62621571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).