6-(3-chlorophenyl)-2,2-dimethylhexan-3-one

C14H19ClO — CID 64505258

IUPAC6-(3-chlorophenyl)-2,2-dimethylhexan-3-one
SMILESCC(C)(C)C(=O)CCCc1cccc(Cl)c1
InChIInChI=1S/C14H19ClO/c1-14(2,3)13(16)9-5-7-11-6-4-8-12(15)10-11/h4,6,8,10H,5,7,9H2,1-3H3
InChIKeyOETQNJZEVIPEBX-UHFFFAOYSA-N
MW238.76 g/mol
LogP4.28
Rot. Bonds4

About 6-(3-chlorophenyl)-2,2-dimethylhexan-3-one

6-(3-chlorophenyl)-2,2-dimethylhexan-3-one (PubChem CID 64505258) has the molecular formula C14H19ClO and a molecular weight of 238.76 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-2,2-dimethylhexan-3-one.

Molecular Properties

Compound Name6-(3-chlorophenyl)-2,2-dimethylhexan-3-one
PubChem CID64505258
Molecular FormulaC14H19ClO
Molecular Weight238.76 g/mol
Exact Mass238.11
IUPAC Name6-(3-chlorophenyl)-2,2-dimethylhexan-3-one
SMILESCC(C)(C)C(=O)CCCc1cccc(Cl)c1
InChIInChI=1S/C14H19ClO/c1-14(2,3)13(16)9-5-7-11-6-4-8-12(15)10-11/h4,6,8,10H,5,7,9H2,1-3H3
InChIKeyOETQNJZEVIPEBX-UHFFFAOYSA-N
XLogP4.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 6-(3-chlorophenyl)-2,2-dimethylhexan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chlorophenyl)-3,3-dimethylbutan-2-one
CID 59128725
6-(3-chlorophenyl)hexan-3-one
CID 64520537
ethyl 5-(3-chlorophenyl)-2-methylidenepentanoate
CID 12932093
3-(3-chlorophenyl)propanoate
CID 6946708
4-(3-chlorophenyl)-1-(3-methylmorpholin-4-yl)butan-1-one
CID 110631138
4-(3-chlorophenyl)-2-fluoro-2-methylbutanoic acid
CID 84726327
ethyl (2E)-5-(3-chlorophenyl)-2-hydroxyiminopentanoate
CID 18370564
N-[3-(3-chlorophenyl)propyl]pentanamide
CID 10562858
1-(7-tert-butylsulfonylheptyl)-3-chlorobenzene
CID 159161335
1-chloro-3-octylbenzene
CID 11458768
N-tert-butyl-3-[2-(3-chlorophenyl)ethylamino]propanamide
CID 109031314
butyl-[4-(3-chlorophenyl)butyl]phosphinic acid
CID 172814353

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-2,2-dimethylhexan-3-one?
The IUPAC name of 6-(3-chlorophenyl)-2,2-dimethylhexan-3-one (CID 64505258) is 6-(3-chlorophenyl)-2,2-dimethylhexan-3-one.
What is the SMILES notation for 6-(3-chlorophenyl)-2,2-dimethylhexan-3-one?
The canonical SMILES for 6-(3-chlorophenyl)-2,2-dimethylhexan-3-one is CC(C)(C)C(=O)CCCc1cccc(Cl)c1.
What is the InChIKey of 6-(3-chlorophenyl)-2,2-dimethylhexan-3-one?
The InChIKey is OETQNJZEVIPEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO/c1-14(2,3)13(16)9-5-7-11-6-4-8-12(15)10-11/h4,6,8,10H,5,7,9H2,1-3H3.
What are the key properties of 6-(3-chlorophenyl)-2,2-dimethylhexan-3-one?
6-(3-chlorophenyl)-2,2-dimethylhexan-3-one has a molecular weight of 238.76 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-2,2-dimethylhexan-3-one is sourced from PubChem (CID 64505258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).