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

C16H21ClO4 — CID 24846215

IUPAC4-[1-(4-chlorophenyl)hexoxy]-4-oxobutanoic acid
SMILESCCCCCC(OC(=O)CCC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClO4/c1-2-3-4-5-14(12-6-8-13(17)9-7-12)21-16(20)11-10-15(18)19/h6-9,14H,2-5,10-11H2,1H3,(H,18,19)
InChIKeyNPIZSKPGNBPLAQ-UHFFFAOYSA-N
MW312.79 g/mol
LogP4.37
Rot. Bonds9

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

4-[1-(4-chlorophenyl)hexoxy]-4-oxobutanoic acid (PubChem CID 24846215) has the molecular formula C16H21ClO4 and a molecular weight of 312.79 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)hexoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)hexoxy]-4-oxobutanoic acid
PubChem CID24846215
Molecular FormulaC16H21ClO4
Molecular Weight312.79 g/mol
Exact Mass312.11
IUPAC Name4-[1-(4-chlorophenyl)hexoxy]-4-oxobutanoic acid
SMILESCCCCCC(OC(=O)CCC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClO4/c1-2-3-4-5-14(12-6-8-13(17)9-7-12)21-16(20)11-10-15(18)19/h6-9,14H,2-5,10-11H2,1H3,(H,18,19)
InChIKeyNPIZSKPGNBPLAQ-UHFFFAOYSA-N
XLogP4.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzenemethanol, 4-chloro-, 1-acetate
CID 79407
5-(4-Chlorophenyl)tetrahydrofuran-2(3H)-one
CID 86723
(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-isopentylbenzyl ester
CID 24846214
(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
[(1R)-1-(3-chlorophenyl)propyl] acetate
CID 44128246
1-(4-Chlorophenyl)ethyl acetate
CID 303068
[(4-Chlorophenyl)-phenylmethyl] acetate
CID 346378
Succinic acid, alpha-butyl-p-chlorobenzyl ester
CID 199194

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)hexoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[1-(4-chlorophenyl)hexoxy]-4-oxobutanoic acid (CID 24846215) is 4-[1-(4-chlorophenyl)hexoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-(4-chlorophenyl)hexoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[1-(4-chlorophenyl)hexoxy]-4-oxobutanoic acid is CCCCCC(OC(=O)CCC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[1-(4-chlorophenyl)hexoxy]-4-oxobutanoic acid?
The InChIKey is NPIZSKPGNBPLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO4/c1-2-3-4-5-14(12-6-8-13(17)9-7-12)21-16(20)11-10-15(18)19/h6-9,14H,2-5,10-11H2,1H3,(H,18,19).
What are the key properties of 4-[1-(4-chlorophenyl)hexoxy]-4-oxobutanoic acid?
4-[1-(4-chlorophenyl)hexoxy]-4-oxobutanoic acid has a molecular weight of 312.79 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)hexoxy]-4-oxobutanoic acid is sourced from PubChem (CID 24846215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).