diethyl 2-ethenyl-2-methylcyclopropane-1,1-dicarboxylate

C12H18O4 — CID 14113984

IUPACdiethyl 2-ethenyl-2-methylcyclopropane-1,1-dicarboxylate
SMILESC=CC1(C)CC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H18O4/c1-5-11(4)8-12(11,9(13)15-6-2)10(14)16-7-3/h5H,1,6-8H2,2-4H3
InChIKeyCPOQVZXUYYBUPD-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.70
Rot. Bonds5

About diethyl 2-ethenyl-2-methylcyclopropane-1,1-dicarboxylate

diethyl 2-ethenyl-2-methylcyclopropane-1,1-dicarboxylate (PubChem CID 14113984) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is diethyl 2-ethenyl-2-methylcyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-ethenyl-2-methylcyclopropane-1,1-dicarboxylate
PubChem CID14113984
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namediethyl 2-ethenyl-2-methylcyclopropane-1,1-dicarboxylate
SMILESC=CC1(C)CC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H18O4/c1-5-11(4)8-12(11,9(13)15-6-2)10(14)16-7-3/h5H,1,6-8H2,2-4H3
InChIKeyCPOQVZXUYYBUPD-UHFFFAOYSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cis-1-O'-tert-butyl 1-O-ethyl (1R,2S)-2-amino-2-ethenylcyclopropane-1,1-dicarboxylate
CID 53249430
ethyl 1-ethenylcyclopropane-1-carboxylate
CID 15179001
1-ethoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylate
CID 71406242
acetic acid;ethyl 1-ethenylcyclopropane-1-carboxylate
CID 67925632
diethyl 2,2-dimethylcyclopentane-1,1-dicarboxylate
CID 135041560
ethyl (2S)-1-amino-2-ethenylcyclopropane-1-carboxylate;hydrochloride
CID 69120014
ethyl (1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylate
CID 92980111
ethyl 1-prop-2-enylcyclopropane-1-carboxylate
CID 12619317
ethyl 3-aminobicyclo[1.1.1]pentane-1-carboxylate
CID 122237424
ethyl prop-2-enoate;hydrochloride
CID 87359594
cis-ethyl (1R,2S)-2-bromo-2-iodo-1-methylcyclopropane-1-carboxylate
CID 11325057
1-O-tert-butyl 4-O-ethyl 4-ethenylpiperidine-1,4-dicarboxylate
CID 118176170

Frequently Asked Questions

What is the IUPAC name of diethyl 2-ethenyl-2-methylcyclopropane-1,1-dicarboxylate?
The IUPAC name of diethyl 2-ethenyl-2-methylcyclopropane-1,1-dicarboxylate (CID 14113984) is diethyl 2-ethenyl-2-methylcyclopropane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 2-ethenyl-2-methylcyclopropane-1,1-dicarboxylate?
The canonical SMILES for diethyl 2-ethenyl-2-methylcyclopropane-1,1-dicarboxylate is C=CC1(C)CC1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-ethenyl-2-methylcyclopropane-1,1-dicarboxylate?
The InChIKey is CPOQVZXUYYBUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-5-11(4)8-12(11,9(13)15-6-2)10(14)16-7-3/h5H,1,6-8H2,2-4H3.
What are the key properties of diethyl 2-ethenyl-2-methylcyclopropane-1,1-dicarboxylate?
diethyl 2-ethenyl-2-methylcyclopropane-1,1-dicarboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-ethenyl-2-methylcyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 14113984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).