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

C13H16Cl2O — CID 114966663

IUPAC1-(2,6-dichlorophenyl)heptan-1-one
SMILESCCCCCCC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H16Cl2O/c1-2-3-4-5-9-12(16)13-10(14)7-6-8-11(13)15/h6-8H,2-5,9H2,1H3
InChIKeyNRTMOUMRDLUVBE-UHFFFAOYSA-N
MW259.18 g/mol
LogP5.15
Rot. Bonds6

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

1-(2,6-dichlorophenyl)heptan-1-one (PubChem CID 114966663) has the molecular formula C13H16Cl2O and a molecular weight of 259.18 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)heptan-1-one.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)heptan-1-one
PubChem CID114966663
Molecular FormulaC13H16Cl2O
Molecular Weight259.18 g/mol
Exact Mass258.06
IUPAC Name1-(2,6-dichlorophenyl)heptan-1-one
SMILESCCCCCCC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H16Cl2O/c1-2-3-4-5-9-12(16)13-10(14)7-6-8-11(13)15/h6-8H,2-5,9H2,1H3
InChIKeyNRTMOUMRDLUVBE-UHFFFAOYSA-N
XLogP5.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.18
LogP ≤ 55.15
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)pentan-1-one
CID 83950203
6-bromo-1-(2,6-dichlorophenyl)hexan-1-one
CID 146009476
1-(2-chlorophenyl)dodecan-1-one
CID 114963350
1-(2,6-dimethylphenyl)nonan-1-one
CID 114026790
1-(2,6-difluorophenyl)octan-1-one
CID 79522078
lithium [5-(2,6-dichlorophenyl)-5-oxopentyl]phosphanide
CID 141023129
1-(2,6-dimethoxyphenyl)decan-1-one
CID 114966448
1-(2,3,6-trichlorophenyl)pentan-1-one
CID 83950240
1-(2-chloro-6-hydroxyphenyl)butan-1-one
CID 130034391
4-chloro-1-methyl-3-octadecanoylindole-2-carboxylic acid
CID 67809428
N-(2,6-dichlorophenyl)decanamide
CID 3269237
1-(2,6-dichlorophenyl)heptan-2-one
CID 62621571

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)heptan-1-one?
The IUPAC name of 1-(2,6-dichlorophenyl)heptan-1-one (CID 114966663) is 1-(2,6-dichlorophenyl)heptan-1-one.
What is the SMILES notation for 1-(2,6-dichlorophenyl)heptan-1-one?
The canonical SMILES for 1-(2,6-dichlorophenyl)heptan-1-one is CCCCCCC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of 1-(2,6-dichlorophenyl)heptan-1-one?
The InChIKey is NRTMOUMRDLUVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O/c1-2-3-4-5-9-12(16)13-10(14)7-6-8-11(13)15/h6-8H,2-5,9H2,1H3.
What are the key properties of 1-(2,6-dichlorophenyl)heptan-1-one?
1-(2,6-dichlorophenyl)heptan-1-one has a molecular weight of 259.18 g/mol, XLogP of 5.15, 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-1-one is sourced from PubChem (CID 114966663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).