pent-4-enyl 2-chloroacetate

C7H11ClO2 — CID 527598

IUPACpent-4-enyl 2-chloroacetate
SMILESC=CCCCOC(=O)CCl
InChIInChI=1S/C7H11ClO2/c1-2-3-4-5-10-7(9)6-8/h2H,1,3-6H2
InChIKeyINNSMZAEAQGXQF-UHFFFAOYSA-N
MW162.62 g/mol
LogP1.73
Rot. Bonds5

About pent-4-enyl 2-chloroacetate

pent-4-enyl 2-chloroacetate (PubChem CID 527598) has the molecular formula C7H11ClO2 and a molecular weight of 162.62 g/mol. Its IUPAC name is pent-4-enyl 2-chloroacetate.

Molecular Properties

Compound Namepent-4-enyl 2-chloroacetate
PubChem CID527598
Molecular FormulaC7H11ClO2
Molecular Weight162.62 g/mol
Exact Mass162.04
IUPAC Namepent-4-enyl 2-chloroacetate
SMILESC=CCCCOC(=O)CCl
InChIInChI=1S/C7H11ClO2/c1-2-3-4-5-10-7(9)6-8/h2H,1,3-6H2
InChIKeyINNSMZAEAQGXQF-UHFFFAOYSA-N
XLogP1.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.62
LogP ≤ 51.73
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pent-4-enyl 2-chloroacetate?
The IUPAC name of pent-4-enyl 2-chloroacetate (CID 527598) is pent-4-enyl 2-chloroacetate.
What is the SMILES notation for pent-4-enyl 2-chloroacetate?
The canonical SMILES for pent-4-enyl 2-chloroacetate is C=CCCCOC(=O)CCl.
What is the InChIKey of pent-4-enyl 2-chloroacetate?
The InChIKey is INNSMZAEAQGXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO2/c1-2-3-4-5-10-7(9)6-8/h2H,1,3-6H2.
What are the key properties of pent-4-enyl 2-chloroacetate?
pent-4-enyl 2-chloroacetate has a molecular weight of 162.62 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-enyl 2-chloroacetate is sourced from PubChem (CID 527598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).