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'}

Analyze prop-2-ynyl 2,2-dimethyl-4-oxocyclobutane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2,2-dimethyl-5-oxocyclopentane-1-carboxylate
CID 67339971
prop-2-ynyl 5,5-diethyl-2-oxo-1,3-dioxolane-4-carboxylate
CID 134599694
bis(prop-2-ynyl) 2-oxo-1,3-dioxolane-4,5-dicarboxylate
CID 122636053
prop-2-ynyl (2S)-1-methyl-5-oxopyrrolidine-2-carboxylate
CID 131182780
prop-2-ynyl (2R)-5-oxopyrrolidine-2-carboxylate
CID 130742388
trans-methyl (1R,5R)-5-butanoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 6543144
ethyl 2-cyano-2-methyl-6-oxocyclohexane-1-carboxylate
CID 12924411
prop-2-ynyl 5-ethenyl-2-oxo-1,3-dioxolane-4-carboxylate
CID 122643653
prop-2-ynyl 3-methyloxolane-2-carboxylate
CID 130622028
1-O-methyl 2-O-prop-2-ynyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 102305685
prop-2-ynyl 3-hydroxy-3-methylazetidine-1-carboxylate
CID 131001167
prop-2-ynyl 2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
CID 23158604

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).