4,4-dichloro-2,2-dimethyl-1-phenylpentan-3-one

C13H16Cl2O — CID 15444576

IUPAC4,4-dichloro-2,2-dimethyl-1-phenylpentan-3-one
SMILESCC(Cl)(Cl)C(=O)C(C)(C)Cc1ccccc1
InChIInChI=1S/C13H16Cl2O/c1-12(2,11(16)13(3,14)15)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyAFQNHTOVDKQQIH-UHFFFAOYSA-N
MW259.18 g/mol
LogP4.02
Rot. Bonds4

About 4,4-dichloro-2,2-dimethyl-1-phenylpentan-3-one

4,4-dichloro-2,2-dimethyl-1-phenylpentan-3-one (PubChem CID 15444576) has the molecular formula C13H16Cl2O and a molecular weight of 259.18 g/mol. Its IUPAC name is 4,4-dichloro-2,2-dimethyl-1-phenylpentan-3-one.

Molecular Properties

Compound Name4,4-dichloro-2,2-dimethyl-1-phenylpentan-3-one
PubChem CID15444576
Molecular FormulaC13H16Cl2O
Molecular Weight259.18 g/mol
Exact Mass258.06
IUPAC Name4,4-dichloro-2,2-dimethyl-1-phenylpentan-3-one
SMILESCC(Cl)(Cl)C(=O)C(C)(C)Cc1ccccc1
InChIInChI=1S/C13H16Cl2O/c1-12(2,11(16)13(3,14)15)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyAFQNHTOVDKQQIH-UHFFFAOYSA-N
XLogP4.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-1,3-diphenylpropan-1-one
CID 12892486
2-chloro-2-methyl-3-phenylpropan-1-ol
CID 130128732
2,4-dibenzyl-2,4-dichloro-1,5-difluoropentan-3-one
CID 139716581
(2R)-2-amino-2,4,4-trimethyl-1-phenylpentan-3-one
CID 177194439
trimethylsilyl 2,2-dimethyl-3-phenylpropanoate
CID 102019506
4-hydroxy-2-methyl-1,2-diphenylpentan-3-one
CID 174770449
2,2-dichloro-3-phenylpropanamide
CID 21425793
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409
2-methyl-3-phenyl-2-sulfanylpropanoic acid
CID 19690137
(2R)-2-amino-2-chloro-3-phenylpropanoic acid
CID 21116120
azane;carbamic acid;methyl 2,2-dimethyl-3-phenylpropanoate
CID 174615049
2,2-dimethylpropylbenzene;methanol
CID 157125736

Frequently Asked Questions

What is the IUPAC name of 4,4-dichloro-2,2-dimethyl-1-phenylpentan-3-one?
The IUPAC name of 4,4-dichloro-2,2-dimethyl-1-phenylpentan-3-one (CID 15444576) is 4,4-dichloro-2,2-dimethyl-1-phenylpentan-3-one.
What is the SMILES notation for 4,4-dichloro-2,2-dimethyl-1-phenylpentan-3-one?
The canonical SMILES for 4,4-dichloro-2,2-dimethyl-1-phenylpentan-3-one is CC(Cl)(Cl)C(=O)C(C)(C)Cc1ccccc1.
What is the InChIKey of 4,4-dichloro-2,2-dimethyl-1-phenylpentan-3-one?
The InChIKey is AFQNHTOVDKQQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O/c1-12(2,11(16)13(3,14)15)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of 4,4-dichloro-2,2-dimethyl-1-phenylpentan-3-one?
4,4-dichloro-2,2-dimethyl-1-phenylpentan-3-one has a molecular weight of 259.18 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dichloro-2,2-dimethyl-1-phenylpentan-3-one is sourced from PubChem (CID 15444576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).