4-chloro-3,3,4-trimethyl-1-phenylpentan-1-one

C14H19ClO — CID 20642468

IUPAC4-chloro-3,3,4-trimethyl-1-phenylpentan-1-one
SMILESCC(C)(Cl)C(C)(C)CC(=O)c1ccccc1
InChIInChI=1S/C14H19ClO/c1-13(2,14(3,4)15)10-12(16)11-8-6-5-7-9-11/h5-9H,10H2,1-4H3
InChIKeySGWODOUOKCFUIF-UHFFFAOYSA-N
MW238.76 g/mol
LogP4.30
Rot. Bonds4

About 4-chloro-3,3,4-trimethyl-1-phenylpentan-1-one

4-chloro-3,3,4-trimethyl-1-phenylpentan-1-one (PubChem CID 20642468) has the molecular formula C14H19ClO and a molecular weight of 238.76 g/mol. Its IUPAC name is 4-chloro-3,3,4-trimethyl-1-phenylpentan-1-one.

Molecular Properties

Compound Name4-chloro-3,3,4-trimethyl-1-phenylpentan-1-one
PubChem CID20642468
Molecular FormulaC14H19ClO
Molecular Weight238.76 g/mol
Exact Mass238.11
IUPAC Name4-chloro-3,3,4-trimethyl-1-phenylpentan-1-one
SMILESCC(C)(Cl)C(C)(C)CC(=O)c1ccccc1
InChIInChI=1S/C14H19ClO/c1-13(2,14(3,4)15)10-12(16)11-8-6-5-7-9-11/h5-9H,10H2,1-4H3
InChIKeySGWODOUOKCFUIF-UHFFFAOYSA-N
XLogP4.30
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 ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-chloro-3,3,4-trimethyl-1-phenylpentan-1-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

3-amino-3-hydroxy-1-phenylbutan-1-one
CID 141444107
3,3,4,4-tetramethyl-1-phenylhex-5-en-1-one
CID 101174071
3-acetyl-3-benzoyl-1-phenylpentane-1,4-dione
CID 123830583
3,3-dimethyl-1-phenylpent-4-en-1-one
CID 14397690
methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate
CID 18948507
(3R)-3-methyl-1,3-diphenylpentan-1-one
CID 102205590
3,3-dibromo-1,3-diphenylpropan-1-one
CID 175272967
4,4-dihydroxy-1-phenylpentan-1-one
CID 163432539
3,6,6-trimethyl-1,3-diphenylheptan-1-one
CID 102429461
CID 173152165
CID 173152165
1-phenyl(111C)propan-1-one
CID 11159350
ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
CID 175710484

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3,3,4-trimethyl-1-phenylpentan-1-one?
The IUPAC name of 4-chloro-3,3,4-trimethyl-1-phenylpentan-1-one (CID 20642468) is 4-chloro-3,3,4-trimethyl-1-phenylpentan-1-one.
What is the SMILES notation for 4-chloro-3,3,4-trimethyl-1-phenylpentan-1-one?
The canonical SMILES for 4-chloro-3,3,4-trimethyl-1-phenylpentan-1-one is CC(C)(Cl)C(C)(C)CC(=O)c1ccccc1.
What is the InChIKey of 4-chloro-3,3,4-trimethyl-1-phenylpentan-1-one?
The InChIKey is SGWODOUOKCFUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO/c1-13(2,14(3,4)15)10-12(16)11-8-6-5-7-9-11/h5-9H,10H2,1-4H3.
What are the key properties of 4-chloro-3,3,4-trimethyl-1-phenylpentan-1-one?
4-chloro-3,3,4-trimethyl-1-phenylpentan-1-one has a molecular weight of 238.76 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,3,4-trimethyl-1-phenylpentan-1-one is sourced from PubChem (CID 20642468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).