propan-2-yl 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate

C13H20O3 — CID 173029570

IUPACpropan-2-yl 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)OC(=O)C1C(C=CCC=O)C1(C)C
InChIInChI=1S/C13H20O3/c1-9(2)16-12(15)11-10(13(11,3)4)7-5-6-8-14/h5,7-11H,6H2,1-4H3
InChIKeyYLLLZBQCLHOBQJ-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.36
Rot. Bonds5

About propan-2-yl 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate

propan-2-yl 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate (PubChem CID 173029570) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is propan-2-yl 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate
PubChem CID173029570
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namepropan-2-yl 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)OC(=O)C1C(C=CCC=O)C1(C)C
InChIInChI=1S/C13H20O3/c1-9(2)16-12(15)11-10(13(11,3)4)7-5-6-8-14/h5,7-11H,6H2,1-4H3
InChIKeyYLLLZBQCLHOBQJ-UHFFFAOYSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate
CID 68745562
tert-butyl 2,2-dimethyl-3-[(E)-4-oxobut-1-enyl]cyclopropane-1-carboxylate
CID 87195750
cis-propan-2-yl (1R,3R)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carboxylate
CID 86739227
(5-methyl-2-propan-2-ylcyclohexyl) 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate
CID 173150029
3-(2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl)-2-methylprop-2-enoic acid
CID 66896847
butan-2-yl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 23073793
2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]cyclopropane-1-carboxylate
CID 19838882
dipropan-2-yl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141186903
2,2-dimethyl-3-[3-(1-oxopropan-2-yloxy)prop-1-enyl]cyclopropane-1-carboxylic acid
CID 173425854
methyl 2,2-dimethyl-3-[(E)-3-phenylprop-1-enyl]cyclopropane-1-carboxylate
CID 23158606
ethyl 3-hexa-1,3-dienyl-2,2-dimethylcyclopropane-1-carboxylate
CID 74019557
methyl 3-[(E)-hex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 23158622

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of propan-2-yl 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate (CID 173029570) is propan-2-yl 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for propan-2-yl 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for propan-2-yl 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate is CC(C)OC(=O)C1C(C=CCC=O)C1(C)C.
What is the InChIKey of propan-2-yl 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is YLLLZBQCLHOBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-9(2)16-12(15)11-10(13(11,3)4)7-5-6-8-14/h5,7-11H,6H2,1-4H3.
What are the key properties of propan-2-yl 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate?
propan-2-yl 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 173029570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).