4-[1-(4-chlorophenyl)-4-methylpentoxy]-4-oxobutanoic acid

C16H21ClO4 — CID 24846214

IUPAC4-[1-(4-chlorophenyl)-4-methylpentoxy]-4-oxobutanoic acid
SMILESCC(C)CCC(OC(=O)CCC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClO4/c1-11(2)3-8-14(12-4-6-13(17)7-5-12)21-16(20)10-9-15(18)19/h4-7,11,14H,3,8-10H2,1-2H3,(H,18,19)
InChIKeyIJVMXOZKWHUACE-UHFFFAOYSA-N
MW312.79 g/mol
LogP4.23
Rot. Bonds8

About 4-[1-(4-chlorophenyl)-4-methylpentoxy]-4-oxobutanoic acid

4-[1-(4-chlorophenyl)-4-methylpentoxy]-4-oxobutanoic acid (PubChem CID 24846214) has the molecular formula C16H21ClO4 and a molecular weight of 312.79 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)-4-methylpentoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)-4-methylpentoxy]-4-oxobutanoic acid
PubChem CID24846214
Molecular FormulaC16H21ClO4
Molecular Weight312.79 g/mol
Exact Mass312.11
IUPAC Name4-[1-(4-chlorophenyl)-4-methylpentoxy]-4-oxobutanoic acid
SMILESCC(C)CCC(OC(=O)CCC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClO4/c1-11(2)3-8-14(12-4-6-13(17)7-5-12)21-16(20)10-9-15(18)19/h4-7,11,14H,3,8-10H2,1-2H3,(H,18,19)
InChIKeyIJVMXOZKWHUACE-UHFFFAOYSA-N
XLogP4.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[1-(4-chlorophenyl)-4-methylpentoxy]-4-oxobutanoic 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

(2S,3R)-2-(4-chlorophenyl)-3-methyl-2,3-dihydropyran-6-one
CID 16725269
1-(1-Phenylpentyl) butanedioate
CID 101617
Glutaric acid, p-chloro-alpha-ethylbenzyl ester
CID 24838451
Succinic acid, p-chloro-alpha-pentylbenzyl ester
CID 24846215
(1S,5R,7Z,10R,13S)-5-(4-chlorophenyl)-13-ethoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one
CID 73347533
[(1R)-1-(4-chlorophenyl)propyl] acetate
CID 11206641
1-(4-Chlorophenyl)ethyl acetate
CID 303068
[(4-Chlorophenyl)-phenylmethyl] acetate
CID 346378
Succinic acid, alpha-butyl-p-chlorobenzyl ester
CID 199194
Succinic acid, p-chloro-alpha-cyclohexylbenzyl ester
CID 3062473
4-Acetyl-5-(4-chlorophenyl)oxolan-2-one
CID 3068210
1-Oxaspiro(4.5)dec-3-en-2-one, 4-((4-chlorophenyl)hydroxymethyl)-3-methyl-
CID 3070532

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)-4-methylpentoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[1-(4-chlorophenyl)-4-methylpentoxy]-4-oxobutanoic acid (CID 24846214) is 4-[1-(4-chlorophenyl)-4-methylpentoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-(4-chlorophenyl)-4-methylpentoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[1-(4-chlorophenyl)-4-methylpentoxy]-4-oxobutanoic acid is CC(C)CCC(OC(=O)CCC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[1-(4-chlorophenyl)-4-methylpentoxy]-4-oxobutanoic acid?
The InChIKey is IJVMXOZKWHUACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO4/c1-11(2)3-8-14(12-4-6-13(17)7-5-12)21-16(20)10-9-15(18)19/h4-7,11,14H,3,8-10H2,1-2H3,(H,18,19).
What are the key properties of 4-[1-(4-chlorophenyl)-4-methylpentoxy]-4-oxobutanoic acid?
4-[1-(4-chlorophenyl)-4-methylpentoxy]-4-oxobutanoic acid has a molecular weight of 312.79 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)-4-methylpentoxy]-4-oxobutanoic acid is sourced from PubChem (CID 24846214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).