4-chlorobutyl cyclobutene-1-carboxylate

C9H13ClO2 — CID 86657199

IUPAC4-chlorobutyl cyclobutene-1-carboxylate
SMILESO=C(OCCCCCl)C1=CCC1
InChIInChI=1S/C9H13ClO2/c10-6-1-2-7-12-9(11)8-4-3-5-8/h4H,1-3,5-7H2
InChIKeyBCAMGEBNHZETHS-UHFFFAOYSA-N
MW188.65 g/mol
LogP2.27
Rot. Bonds5

About 4-chlorobutyl cyclobutene-1-carboxylate

4-chlorobutyl cyclobutene-1-carboxylate (PubChem CID 86657199) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is 4-chlorobutyl cyclobutene-1-carboxylate.

Molecular Properties

Compound Name4-chlorobutyl cyclobutene-1-carboxylate
PubChem CID86657199
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Name4-chlorobutyl cyclobutene-1-carboxylate
SMILESO=C(OCCCCCl)C1=CCC1
InChIInChI=1S/C9H13ClO2/c10-6-1-2-7-12-9(11)8-4-3-5-8/h4H,1-3,5-7H2
InChIKeyBCAMGEBNHZETHS-UHFFFAOYSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.65
LogP ≤ 52.27
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 4-chlorobutyl cyclobutene-1-carboxylate?
The IUPAC name of 4-chlorobutyl cyclobutene-1-carboxylate (CID 86657199) is 4-chlorobutyl cyclobutene-1-carboxylate.
What is the SMILES notation for 4-chlorobutyl cyclobutene-1-carboxylate?
The canonical SMILES for 4-chlorobutyl cyclobutene-1-carboxylate is O=C(OCCCCCl)C1=CCC1.
What is the InChIKey of 4-chlorobutyl cyclobutene-1-carboxylate?
The InChIKey is BCAMGEBNHZETHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO2/c10-6-1-2-7-12-9(11)8-4-3-5-8/h4H,1-3,5-7H2.
What are the key properties of 4-chlorobutyl cyclobutene-1-carboxylate?
4-chlorobutyl cyclobutene-1-carboxylate has a molecular weight of 188.65 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutyl cyclobutene-1-carboxylate is sourced from PubChem (CID 86657199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).