1-(2,3-dichlorophenyl)-2-methylheptan-4-one

C14H18Cl2O — CID 83924687

IUPAC1-(2,3-dichlorophenyl)-2-methylheptan-4-one
SMILESCCCC(=O)CC(C)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C14H18Cl2O/c1-3-5-12(17)9-10(2)8-11-6-4-7-13(15)14(11)16/h4,6-7,10H,3,5,8-9H2,1-2H3
InChIKeyYLRIIWIMUSPKST-UHFFFAOYSA-N
MW273.20 g/mol
LogP4.93
Rot. Bonds6

About 1-(2,3-dichlorophenyl)-2-methylheptan-4-one

1-(2,3-dichlorophenyl)-2-methylheptan-4-one (PubChem CID 83924687) has the molecular formula C14H18Cl2O and a molecular weight of 273.20 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-2-methylheptan-4-one.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-2-methylheptan-4-one
PubChem CID83924687
Molecular FormulaC14H18Cl2O
Molecular Weight273.20 g/mol
Exact Mass272.07
IUPAC Name1-(2,3-dichlorophenyl)-2-methylheptan-4-one
SMILESCCCC(=O)CC(C)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C14H18Cl2O/c1-3-5-12(17)9-10(2)8-11-6-4-7-13(15)14(11)16/h4,6-7,10H,3,5,8-9H2,1-2H3
InChIKeyYLRIIWIMUSPKST-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

1-(2-hydroxyphenyl)-2-methylheptan-4-one
CID 83930510
1-(2,3-dichlorophenyl)-4-methylhexan-2-ol
CID 107312463
1-(3,5-dichloro-2-methoxyphenyl)-2-methylheptan-4-one
CID 83941095
3-[(2,3-dichlorophenyl)methyl]pentan-2-one
CID 107307026
ethyl (2R)-2-bromo-3-(2,3-dichlorophenyl)propanoate
CID 2313836
1-(2,3-dichlorophenyl)-3-hydroxyhexan-2-one
CID 107308073
1-(2,3-dichlorophenyl)propan-2-ol;methanol
CID 144705964
3-bromo-4-(2,3-dichlorophenyl)butan-2-one
CID 62394098
4-(2,3-dichlorophenyl)-3-methylbutan-1-amine
CID 83924705
1-(2,6-dichlorophenyl)-4-methylheptan-2-one
CID 63409402
1-(2,3-dichlorophenyl)heptan-2-ol
CID 107307492
1-(2,3-dichlorophenyl)hexane-2,3-diol
CID 107308307

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-2-methylheptan-4-one?
The IUPAC name of 1-(2,3-dichlorophenyl)-2-methylheptan-4-one (CID 83924687) is 1-(2,3-dichlorophenyl)-2-methylheptan-4-one.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-2-methylheptan-4-one?
The canonical SMILES for 1-(2,3-dichlorophenyl)-2-methylheptan-4-one is CCCC(=O)CC(C)Cc1cccc(Cl)c1Cl.
What is the InChIKey of 1-(2,3-dichlorophenyl)-2-methylheptan-4-one?
The InChIKey is YLRIIWIMUSPKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2O/c1-3-5-12(17)9-10(2)8-11-6-4-7-13(15)14(11)16/h4,6-7,10H,3,5,8-9H2,1-2H3.
What are the key properties of 1-(2,3-dichlorophenyl)-2-methylheptan-4-one?
1-(2,3-dichlorophenyl)-2-methylheptan-4-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-(2,3-dichlorophenyl)-2-methylheptan-4-one is sourced from PubChem (CID 83924687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).