[3-(chloromethyl)cyclobut-2-en-1-yl] propanoate

C8H11ClO2 — CID 174799671

IUPAC[3-(chloromethyl)cyclobut-2-en-1-yl] propanoate
SMILESCCC(=O)OC1C=C(CCl)C1
InChIInChI=1S/C8H11ClO2/c1-2-8(10)11-7-3-6(4-7)5-9/h3,7H,2,4-5H2,1H3
InChIKeyBZHZMCPVVZLTJA-UHFFFAOYSA-N
MW174.63 g/mol
LogP1.88
Rot. Bonds3

About [3-(chloromethyl)cyclobut-2-en-1-yl] propanoate

[3-(chloromethyl)cyclobut-2-en-1-yl] propanoate (PubChem CID 174799671) has the molecular formula C8H11ClO2 and a molecular weight of 174.63 g/mol. Its IUPAC name is [3-(chloromethyl)cyclobut-2-en-1-yl] propanoate.

Molecular Properties

Compound Name[3-(chloromethyl)cyclobut-2-en-1-yl] propanoate
PubChem CID174799671
Molecular FormulaC8H11ClO2
Molecular Weight174.63 g/mol
Exact Mass174.04
IUPAC Name[3-(chloromethyl)cyclobut-2-en-1-yl] propanoate
SMILESCCC(=O)OC1C=C(CCl)C1
InChIInChI=1S/C8H11ClO2/c1-2-8(10)11-7-3-6(4-7)5-9/h3,7H,2,4-5H2,1H3
InChIKeyBZHZMCPVVZLTJA-UHFFFAOYSA-N
XLogP1.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 [3-(chloromethyl)cyclobut-2-en-1-yl] propanoate?
The IUPAC name of [3-(chloromethyl)cyclobut-2-en-1-yl] propanoate (CID 174799671) is [3-(chloromethyl)cyclobut-2-en-1-yl] propanoate.
What is the SMILES notation for [3-(chloromethyl)cyclobut-2-en-1-yl] propanoate?
The canonical SMILES for [3-(chloromethyl)cyclobut-2-en-1-yl] propanoate is CCC(=O)OC1C=C(CCl)C1.
What is the InChIKey of [3-(chloromethyl)cyclobut-2-en-1-yl] propanoate?
The InChIKey is BZHZMCPVVZLTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO2/c1-2-8(10)11-7-3-6(4-7)5-9/h3,7H,2,4-5H2,1H3.
What are the key properties of [3-(chloromethyl)cyclobut-2-en-1-yl] propanoate?
[3-(chloromethyl)cyclobut-2-en-1-yl] propanoate has a molecular weight of 174.63 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(chloromethyl)cyclobut-2-en-1-yl] propanoate is sourced from PubChem (CID 174799671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).