cyclobutyl prop-2-ynoate

C7H8O2 — CID 150860438

IUPACcyclobutyl prop-2-ynoate
SMILESC#CC(=O)OC1CCC1
InChIInChI=1S/C7H8O2/c1-2-7(8)9-6-4-3-5-6/h1,6H,3-5H2
InChIKeyKRXCOLJFKZUYFN-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.72
Rot. Bonds1

About cyclobutyl prop-2-ynoate

cyclobutyl prop-2-ynoate (PubChem CID 150860438) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is cyclobutyl prop-2-ynoate.

Molecular Properties

Compound Namecyclobutyl prop-2-ynoate
PubChem CID150860438
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Namecyclobutyl prop-2-ynoate
SMILESC#CC(=O)OC1CCC1
InChIInChI=1S/C7H8O2/c1-2-7(8)9-6-4-3-5-6/h1,6H,3-5H2
InChIKeyKRXCOLJFKZUYFN-UHFFFAOYSA-N
XLogP0.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

cyclohex-2-en-1-yl prop-2-ynoate
CID 14249454
cyclobutyl carbonofluoridate
CID 126746202
cyclobutyl cyclopent-3-ene-1-carboxylate
CID 130979385
dicyclononyl carbonate
CID 139618210
2-O-cycloheptyl 1-O-cyclooctyl oxalate
CID 57251206
cyclooctyl cyclooctanecarboxylate
CID 57160377
cyclopentyl cyclopropanecarboxylate;ethane
CID 145397481
cyclobutyl 2,2,2-triaminoacetate
CID 163606846
lithium;carbanide;cyclohexyl acetate
CID 158677387
cycloheptyl hydrogen carbonate
CID 23179405
(6-acetyloxycyclodecyl) acetate
CID 539578
cyclobutyl 3-aminocyclopentane-1-carboxylate
CID 66031804

Frequently Asked Questions

What is the IUPAC name of cyclobutyl prop-2-ynoate?
The IUPAC name of cyclobutyl prop-2-ynoate (CID 150860438) is cyclobutyl prop-2-ynoate.
What is the SMILES notation for cyclobutyl prop-2-ynoate?
The canonical SMILES for cyclobutyl prop-2-ynoate is C#CC(=O)OC1CCC1.
What is the InChIKey of cyclobutyl prop-2-ynoate?
The InChIKey is KRXCOLJFKZUYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c1-2-7(8)9-6-4-3-5-6/h1,6H,3-5H2.
What are the key properties of cyclobutyl prop-2-ynoate?
cyclobutyl prop-2-ynoate has a molecular weight of 124.14 g/mol, XLogP of 0.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl prop-2-ynoate is sourced from PubChem (CID 150860438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).