ethyl 2-chloropentanoate

C7H13ClO2 — CID 529993

IUPACethyl 2-chloropentanoate
SMILESCCCC(Cl)C(=O)OCC
InChIInChI=1S/C7H13ClO2/c1-3-5-6(8)7(9)10-4-2/h6H,3-5H2,1-2H3
InChIKeyZAOIIUSDMKVQJW-UHFFFAOYSA-N
MW164.63 g/mol
LogP1.96
Rot. Bonds4

About ethyl 2-chloropentanoate

ethyl 2-chloropentanoate (PubChem CID 529993) has the molecular formula C7H13ClO2 and a molecular weight of 164.63 g/mol. Its IUPAC name is ethyl 2-chloropentanoate.

Molecular Properties

Compound Nameethyl 2-chloropentanoate
PubChem CID529993
Molecular FormulaC7H13ClO2
Molecular Weight164.63 g/mol
Exact Mass164.06
IUPAC Nameethyl 2-chloropentanoate
SMILESCCCC(Cl)C(=O)OCC
InChIInChI=1S/C7H13ClO2/c1-3-5-6(8)7(9)10-4-2/h6H,3-5H2,1-2H3
InChIKeyZAOIIUSDMKVQJW-UHFFFAOYSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloropentanoate?
The IUPAC name of ethyl 2-chloropentanoate (CID 529993) is ethyl 2-chloropentanoate.
What is the SMILES notation for ethyl 2-chloropentanoate?
The canonical SMILES for ethyl 2-chloropentanoate is CCCC(Cl)C(=O)OCC.
What is the InChIKey of ethyl 2-chloropentanoate?
The InChIKey is ZAOIIUSDMKVQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO2/c1-3-5-6(8)7(9)10-4-2/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 2-chloropentanoate?
ethyl 2-chloropentanoate has a molecular weight of 164.63 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloropentanoate is sourced from PubChem (CID 529993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).