prop-2-ynyl 2,2-dimethyl-4-oxocyclobutane-1-carboxylate

C10H12O3 — CID 11819630

IUPACprop-2-ynyl 2,2-dimethyl-4-oxocyclobutane-1-carboxylate
SMILESC#CCOC(=O)C1C(=O)CC1(C)C
InChIInChI=1S/C10H12O3/c1-4-5-13-9(12)8-7(11)6-10(8,2)3/h1,8H,5-6H2,2-3H3
InChIKeyWLFWMLYJJIFWHE-UHFFFAOYSA-N
MW180.20 g/mol
LogP0.78
Rot. Bonds2

About prop-2-ynyl 2,2-dimethyl-4-oxocyclobutane-1-carboxylate

prop-2-ynyl 2,2-dimethyl-4-oxocyclobutane-1-carboxylate (PubChem CID 11819630) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is prop-2-ynyl 2,2-dimethyl-4-oxocyclobutane-1-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 2,2-dimethyl-4-oxocyclobutane-1-carboxylate
PubChem CID11819630
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Nameprop-2-ynyl 2,2-dimethyl-4-oxocyclobutane-1-carboxylate
SMILESC#CCOC(=O)C1C(=O)CC1(C)C
InChIInChI=1S/C10H12O3/c1-4-5-13-9(12)8-7(11)6-10(8,2)3/h1,8H,5-6H2,2-3H3
InChIKeyWLFWMLYJJIFWHE-UHFFFAOYSA-N
XLogP0.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2,2-dimethyl-4-oxocyclobutane-1-carboxylate?
The IUPAC name of prop-2-ynyl 2,2-dimethyl-4-oxocyclobutane-1-carboxylate (CID 11819630) is prop-2-ynyl 2,2-dimethyl-4-oxocyclobutane-1-carboxylate.
What is the SMILES notation for prop-2-ynyl 2,2-dimethyl-4-oxocyclobutane-1-carboxylate?
The canonical SMILES for prop-2-ynyl 2,2-dimethyl-4-oxocyclobutane-1-carboxylate is C#CCOC(=O)C1C(=O)CC1(C)C.
What is the InChIKey of prop-2-ynyl 2,2-dimethyl-4-oxocyclobutane-1-carboxylate?
The InChIKey is WLFWMLYJJIFWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-4-5-13-9(12)8-7(11)6-10(8,2)3/h1,8H,5-6H2,2-3H3.
What are the key properties of prop-2-ynyl 2,2-dimethyl-4-oxocyclobutane-1-carboxylate?
prop-2-ynyl 2,2-dimethyl-4-oxocyclobutane-1-carboxylate has a molecular weight of 180.20 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2,2-dimethyl-4-oxocyclobutane-1-carboxylate is sourced from PubChem (CID 11819630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).