4-oxopentyl 2-chlorobenzoate

C12H13ClO3 — CID 78846434

IUPAC4-oxopentyl 2-chlorobenzoate
SMILESCC(=O)CCCOC(=O)c1ccccc1Cl
InChIInChI=1S/C12H13ClO3/c1-9(14)5-4-8-16-12(15)10-6-2-3-7-11(10)13/h2-3,6-7H,4-5,8H2,1H3
InChIKeyWGSSZFJCURFXER-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.87
Rot. Bonds5

About 4-oxopentyl 2-chlorobenzoate

4-oxopentyl 2-chlorobenzoate (PubChem CID 78846434) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is 4-oxopentyl 2-chlorobenzoate.

Molecular Properties

Compound Name4-oxopentyl 2-chlorobenzoate
PubChem CID78846434
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Name4-oxopentyl 2-chlorobenzoate
SMILESCC(=O)CCCOC(=O)c1ccccc1Cl
InChIInChI=1S/C12H13ClO3/c1-9(14)5-4-8-16-12(15)10-6-2-3-7-11(10)13/h2-3,6-7H,4-5,8H2,1H3
InChIKeyWGSSZFJCURFXER-UHFFFAOYSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-oxopentyl 2-methylbenzoate
CID 78846435
4-oxopentyl 2-acetyloxybenzoate
CID 89129205
2-(6-oxoheptoxycarbonyl)benzoic acid
CID 169444325
dodec-9-ynyl 2-chlorobenzoate
CID 530513
dibutyl benzene-1,2-dicarboxylate
CID 69108201
[3-(2-chloro-3-pyridinyl)-3-oxopropyl] 2-chlorobenzoate
CID 174992100
bis(4,4-dimethylpentyl) benzene-1,2-dicarboxylate
CID 69016024
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
bis(4-methoxybutyl) benzene-1,2-dicarboxylate
CID 57031547
3-oxobutanoyl 2-chlorobenzoate
CID 175590196
nonyl 2-amino-3-chlorobenzoate
CID 115547766
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599

Frequently Asked Questions

What is the IUPAC name of 4-oxopentyl 2-chlorobenzoate?
The IUPAC name of 4-oxopentyl 2-chlorobenzoate (CID 78846434) is 4-oxopentyl 2-chlorobenzoate.
What is the SMILES notation for 4-oxopentyl 2-chlorobenzoate?
The canonical SMILES for 4-oxopentyl 2-chlorobenzoate is CC(=O)CCCOC(=O)c1ccccc1Cl.
What is the InChIKey of 4-oxopentyl 2-chlorobenzoate?
The InChIKey is WGSSZFJCURFXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-9(14)5-4-8-16-12(15)10-6-2-3-7-11(10)13/h2-3,6-7H,4-5,8H2,1H3.
What are the key properties of 4-oxopentyl 2-chlorobenzoate?
4-oxopentyl 2-chlorobenzoate has a molecular weight of 240.69 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxopentyl 2-chlorobenzoate is sourced from PubChem (CID 78846434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).