1-(2,6-dichlorophenyl)-4-methylheptan-2-one

C14H18Cl2O — CID 63409402

IUPAC1-(2,6-dichlorophenyl)-4-methylheptan-2-one
SMILESCCCC(C)CC(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C14H18Cl2O/c1-3-5-10(2)8-11(17)9-12-13(15)6-4-7-14(12)16/h4,6-7,10H,3,5,8-9H2,1-2H3
InChIKeyHWIOJCVJLRWNPY-UHFFFAOYSA-N
MW273.20 g/mol
LogP4.93
Rot. Bonds6

About 1-(2,6-dichlorophenyl)-4-methylheptan-2-one

1-(2,6-dichlorophenyl)-4-methylheptan-2-one (PubChem CID 63409402) has the molecular formula C14H18Cl2O and a molecular weight of 273.20 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-4-methylheptan-2-one.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-4-methylheptan-2-one
PubChem CID63409402
Molecular FormulaC14H18Cl2O
Molecular Weight273.20 g/mol
Exact Mass272.07
IUPAC Name1-(2,6-dichlorophenyl)-4-methylheptan-2-one
SMILESCCCC(C)CC(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C14H18Cl2O/c1-3-5-10(2)8-11(17)9-12-13(15)6-4-7-14(12)16/h4,6-7,10H,3,5,8-9H2,1-2H3
InChIKeyHWIOJCVJLRWNPY-UHFFFAOYSA-N
XLogP4.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.20
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-amino-1-(2-chloro-6-fluorophenyl)-4-methylpentan-2-one
CID 116596491
1-(2,6-dichlorophenyl)heptan-2-one
CID 62621571
1-(2-chloro-6-fluorophenyl)-4-ethylhexan-2-one
CID 82920197
1-(4-fluorophenyl)-4-methylheptan-2-one
CID 62622075
4-methyl-1-pyridin-2-ylheptan-2-one
CID 62620777
1-bromo-3-(2-chloro-6-ethylphenyl)propan-2-one
CID 134616253
3-amino-1-(2,6-dichlorophenyl)-4-methylhexan-2-one
CID 116552675
1-(2,3-dichlorophenyl)-2-methylheptan-4-one
CID 83924687
5-amino-1-(3-chloro-2-fluorophenyl)-4-methylpentan-2-one
CID 102865240
3-(2,6-dichlorophenyl)-N-pentan-2-ylpropanamide
CID 133225006
1-(2-chlorophenyl)-3-(2,6-dichlorophenyl)propan-2-one
CID 63409565
1-(2,6-dichlorophenyl)-4-methylpent-4-en-2-one
CID 79179750

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-4-methylheptan-2-one?
The IUPAC name of 1-(2,6-dichlorophenyl)-4-methylheptan-2-one (CID 63409402) is 1-(2,6-dichlorophenyl)-4-methylheptan-2-one.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-4-methylheptan-2-one?
The canonical SMILES for 1-(2,6-dichlorophenyl)-4-methylheptan-2-one is CCCC(C)CC(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of 1-(2,6-dichlorophenyl)-4-methylheptan-2-one?
The InChIKey is HWIOJCVJLRWNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2O/c1-3-5-10(2)8-11(17)9-12-13(15)6-4-7-14(12)16/h4,6-7,10H,3,5,8-9H2,1-2H3.
What are the key properties of 1-(2,6-dichlorophenyl)-4-methylheptan-2-one?
1-(2,6-dichlorophenyl)-4-methylheptan-2-one has a molecular weight of 273.20 g/mol, XLogP of 4.93, 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)-4-methylheptan-2-one is sourced from PubChem (CID 63409402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).