hexyl 2-(4-chlorophenyl)-2-oxoacetate

C14H17ClO3 — CID 54193037

IUPAChexyl 2-(4-chlorophenyl)-2-oxoacetate
SMILESCCCCCCOC(=O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClO3/c1-2-3-4-5-10-18-14(17)13(16)11-6-8-12(15)9-7-11/h6-9H,2-5,10H2,1H3
InChIKeyPJVKNCOODMQYGQ-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.65
Rot. Bonds7

About hexyl 2-(4-chlorophenyl)-2-oxoacetate

hexyl 2-(4-chlorophenyl)-2-oxoacetate (PubChem CID 54193037) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is hexyl 2-(4-chlorophenyl)-2-oxoacetate.

Molecular Properties

Compound Namehexyl 2-(4-chlorophenyl)-2-oxoacetate
PubChem CID54193037
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Namehexyl 2-(4-chlorophenyl)-2-oxoacetate
SMILESCCCCCCOC(=O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClO3/c1-2-3-4-5-10-18-14(17)13(16)11-6-8-12(15)9-7-11/h6-9H,2-5,10H2,1H3
InChIKeyPJVKNCOODMQYGQ-UHFFFAOYSA-N
XLogP3.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-O-(4-chlorophenyl) 1-O-heptadecyl oxalate
CID 6422740
6-[2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetyl]oxyhexyl 2-(1-octadecylpyridin-1-ium-4-yl)-2-oxoacetate dichloride
CID 87182946
heptyl 2-[(4-chlorobenzoyl)-methylamino]acetate
CID 91716467
decyl 2-[(4-chlorobenzoyl)-methylamino]acetate
CID 91716470
decyl 2-(4-chlorobenzoyl)benzoate
CID 175281654
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
dodecyl 4-[2-[4-[4-[2-(4-dodecoxycarbonylphenyl)-2-oxoacetyl]benzoyl]oxycarbonylphenyl]-2-oxoacetyl]benzoate
CID 57191655
ditridecyl oxalate
CID 18377796
nonyl 2-(4-chlorophenoxy)acetate
CID 91742043
heptyl 3-[(4-chlorobenzoyl)amino]butanoate
CID 70157583
ethyl 2-(4-dodecylphenyl)-2-oxoacetate
CID 141306424

Frequently Asked Questions

What is the IUPAC name of hexyl 2-(4-chlorophenyl)-2-oxoacetate?
The IUPAC name of hexyl 2-(4-chlorophenyl)-2-oxoacetate (CID 54193037) is hexyl 2-(4-chlorophenyl)-2-oxoacetate.
What is the SMILES notation for hexyl 2-(4-chlorophenyl)-2-oxoacetate?
The canonical SMILES for hexyl 2-(4-chlorophenyl)-2-oxoacetate is CCCCCCOC(=O)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of hexyl 2-(4-chlorophenyl)-2-oxoacetate?
The InChIKey is PJVKNCOODMQYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-2-3-4-5-10-18-14(17)13(16)11-6-8-12(15)9-7-11/h6-9H,2-5,10H2,1H3.
What are the key properties of hexyl 2-(4-chlorophenyl)-2-oxoacetate?
hexyl 2-(4-chlorophenyl)-2-oxoacetate has a molecular weight of 268.74 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-(4-chlorophenyl)-2-oxoacetate is sourced from PubChem (CID 54193037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).