4-chloro-2-methyl-1-phenylpentan-3-one

C12H15ClO — CID 15444575

IUPAC4-chloro-2-methyl-1-phenylpentan-3-one
SMILESCC(Cl)C(=O)C(C)Cc1ccccc1
InChIInChI=1S/C12H15ClO/c1-9(12(14)10(2)13)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3
InChIKeyLSVOTUGKRAQNIR-UHFFFAOYSA-N
MW210.70 g/mol
LogP3.06
Rot. Bonds4

About 4-chloro-2-methyl-1-phenylpentan-3-one

4-chloro-2-methyl-1-phenylpentan-3-one (PubChem CID 15444575) has the molecular formula C12H15ClO and a molecular weight of 210.70 g/mol. Its IUPAC name is 4-chloro-2-methyl-1-phenylpentan-3-one.

Molecular Properties

Compound Name4-chloro-2-methyl-1-phenylpentan-3-one
PubChem CID15444575
Molecular FormulaC12H15ClO
Molecular Weight210.70 g/mol
Exact Mass210.08
IUPAC Name4-chloro-2-methyl-1-phenylpentan-3-one
SMILESCC(Cl)C(=O)C(C)Cc1ccccc1
InChIInChI=1S/C12H15ClO/c1-9(12(14)10(2)13)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3
InChIKeyLSVOTUGKRAQNIR-UHFFFAOYSA-N
XLogP3.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.70
LogP ≤ 53.06
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

ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
CID 20537348
CID 20537348
(2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate
CID 170643388
methyl 2-methyl-3-phenylpropanoate
CID 11105919
(3S)-3-chloro-4-phenylbutan-2-one
CID 93194172
3-chloro-2-oxo-4-phenylbutanoic acid
CID 165024954
4-methyl-5-phenylpent-1-en-3-one
CID 21353103
2-methyl-3-phenylpropanoyl cyanide
CID 130030635
ethyl 3-methyl-2-oxo-4-phenylbutanoate
CID 18370268
N-ethyl-2-methyl-3-phenylpropanamide
CID 58846627
4-methyl-3-oxo-5-phenylpentanoate
CID 23004149

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-1-phenylpentan-3-one?
The IUPAC name of 4-chloro-2-methyl-1-phenylpentan-3-one (CID 15444575) is 4-chloro-2-methyl-1-phenylpentan-3-one.
What is the SMILES notation for 4-chloro-2-methyl-1-phenylpentan-3-one?
The canonical SMILES for 4-chloro-2-methyl-1-phenylpentan-3-one is CC(Cl)C(=O)C(C)Cc1ccccc1.
What is the InChIKey of 4-chloro-2-methyl-1-phenylpentan-3-one?
The InChIKey is LSVOTUGKRAQNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO/c1-9(12(14)10(2)13)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3.
What are the key properties of 4-chloro-2-methyl-1-phenylpentan-3-one?
4-chloro-2-methyl-1-phenylpentan-3-one has a molecular weight of 210.70 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-1-phenylpentan-3-one is sourced from PubChem (CID 15444575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).