ethyl 5-chloropentanoate

C7H13ClO2 — CID 520032

IUPACethyl 5-chloropentanoate
SMILESCCOC(=O)CCCCCl
InChIInChI=1S/C7H13ClO2/c1-2-10-7(9)5-3-4-6-8/h2-6H2,1H3
InChIKeyJHPBGAORCOXWNO-UHFFFAOYSA-N
MW164.63 g/mol
LogP1.96
Rot. Bonds5

About ethyl 5-chloropentanoate

ethyl 5-chloropentanoate (PubChem CID 520032) has the molecular formula C7H13ClO2 and a molecular weight of 164.63 g/mol. Its IUPAC name is ethyl 5-chloropentanoate.

Molecular Properties

Compound Nameethyl 5-chloropentanoate
PubChem CID520032
Molecular FormulaC7H13ClO2
Molecular Weight164.63 g/mol
Exact Mass164.06
IUPAC Nameethyl 5-chloropentanoate
SMILESCCOC(=O)CCCCCl
InChIInChI=1S/C7H13ClO2/c1-2-10-7(9)5-3-4-6-8/h2-6H2,1H3
InChIKeyJHPBGAORCOXWNO-UHFFFAOYSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.63
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloropentanoate?
The IUPAC name of ethyl 5-chloropentanoate (CID 520032) is ethyl 5-chloropentanoate.
What is the SMILES notation for ethyl 5-chloropentanoate?
The canonical SMILES for ethyl 5-chloropentanoate is CCOC(=O)CCCCCl.
What is the InChIKey of ethyl 5-chloropentanoate?
The InChIKey is JHPBGAORCOXWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO2/c1-2-10-7(9)5-3-4-6-8/h2-6H2,1H3.
What are the key properties of ethyl 5-chloropentanoate?
ethyl 5-chloropentanoate has a molecular weight of 164.63 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloropentanoate is sourced from PubChem (CID 520032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).