2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpentanoic acid

C15H19ClO4 — CID 103974743

IUPAC2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpentanoic acid
SMILESCCOC(=O)C(CC(C)C)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H19ClO4/c1-4-20-14(19)15(13(17)18,9-10(2)3)11-5-7-12(16)8-6-11/h5-8,10H,4,9H2,1-3H3,(H,17,18)
InChIKeyOBWKXKXMXBIBBL-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.27
Rot. Bonds6

About 2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpentanoic acid

2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpentanoic acid (PubChem CID 103974743) has the molecular formula C15H19ClO4 and a molecular weight of 298.77 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpentanoic acid
PubChem CID103974743
Molecular FormulaC15H19ClO4
Molecular Weight298.77 g/mol
Exact Mass298.10
IUPAC Name2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpentanoic acid
SMILESCCOC(=O)C(CC(C)C)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H19ClO4/c1-4-20-14(19)15(13(17)18,9-10(2)3)11-5-7-12(16)8-6-11/h5-8,10H,4,9H2,1-3H3,(H,17,18)
InChIKeyOBWKXKXMXBIBBL-UHFFFAOYSA-N
XLogP3.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpentanoic acid 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

2-ethoxycarbonyl-2-(4-fluorophenyl)-4-methylpentanoic acid
CID 103974807
2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
CID 103974766
2-(4-chlorophenyl)-2-ethoxycarbonylhex-4-ynoic acid
CID 103974770
2-ethoxycarbonyl-2-(2-fluorophenyl)-4-methylpentanoic acid
CID 103974974
2-ethoxycarbonyl-4-hydroxy-2-phenylpentanoic acid
CID 113360489
ethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate
CID 117047943
2-ethoxycarbonyl-2-(4-fluorophenyl)-4,5-dihydroxypentanoic acid
CID 103974815
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016
bis(2-methylpropyl) 2-(2-methylpropyl)-2-phenylpropanedioate
CID 118088533
ethyl 3-amino-2-(4-chlorophenyl)-2-hydroxypropanoate
CID 85373846
triethyl (2R)-2-(4-chlorophenyl)propane-1,1,1-tricarboxylate
CID 11559746
ethyl 2-(4-chlorophenyl)-2-methoxy-2-phenylacetate
CID 54148277

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpentanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpentanoic acid (CID 103974743) is 2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpentanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpentanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpentanoic acid is CCOC(=O)C(CC(C)C)(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpentanoic acid?
The InChIKey is OBWKXKXMXBIBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO4/c1-4-20-14(19)15(13(17)18,9-10(2)3)11-5-7-12(16)8-6-11/h5-8,10H,4,9H2,1-3H3,(H,17,18).
What are the key properties of 2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpentanoic acid?
2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpentanoic acid has a molecular weight of 298.77 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpentanoic acid is sourced from PubChem (CID 103974743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).