diethyl 2-(1-cyclopropylethenyl)propanedioate

C12H18O4 — CID 102499548

IUPACdiethyl 2-(1-cyclopropylethenyl)propanedioate
SMILESC=C(C1CC1)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H18O4/c1-4-15-11(13)10(12(14)16-5-2)8(3)9-6-7-9/h9-10H,3-7H2,1-2H3
InChIKeyWCMJIXPMALPMEM-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.70
Rot. Bonds6

About diethyl 2-(1-cyclopropylethenyl)propanedioate

diethyl 2-(1-cyclopropylethenyl)propanedioate (PubChem CID 102499548) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is diethyl 2-(1-cyclopropylethenyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1-cyclopropylethenyl)propanedioate
PubChem CID102499548
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namediethyl 2-(1-cyclopropylethenyl)propanedioate
SMILESC=C(C1CC1)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H18O4/c1-4-15-11(13)10(12(14)16-5-2)8(3)9-6-7-9/h9-10H,3-7H2,1-2H3
InChIKeyWCMJIXPMALPMEM-UHFFFAOYSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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

Diethyl 2-pent-4-enylpropanedioate
CID 361718
Diethyl 2-(2-methylallyl)malonate
CID 240540
Diethyl 2-(3-methylbut-3-enyl)propanedioate
CID 10751827
Dimethyl 2-pent-4-enylpropanedioate
CID 13356533
Diethyl 2-(5-methyl-2-methylidenehex-4-enyl)propanedioate
CID 11334681
1,1-Cyclopentanedicarboxylic acid, 2-methylene-, diethyl ester
CID 11806372
Diethyl 2-(3-methylbuta-1,3-dien-2-yl)propanedioate
CID 134949396
Diethyl 2-(4-iodopent-4-enyl)propanedioate
CID 139257228
Dimethyl (3-methylbut-3-en-1-yl)propanedioate
CID 13837661
Adipic acid, isohexyl 3-methylbut-3-enyl ester
CID 91694573
Diethyl 2-(3-methyl-2-methylene-3-butenyl)malonate
CID 13349178
Diethyl 2-(4-methylpent-4-enyl)propanedioate
CID 15529233

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1-cyclopropylethenyl)propanedioate?
The IUPAC name of diethyl 2-(1-cyclopropylethenyl)propanedioate (CID 102499548) is diethyl 2-(1-cyclopropylethenyl)propanedioate.
What is the SMILES notation for diethyl 2-(1-cyclopropylethenyl)propanedioate?
The canonical SMILES for diethyl 2-(1-cyclopropylethenyl)propanedioate is C=C(C1CC1)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(1-cyclopropylethenyl)propanedioate?
The InChIKey is WCMJIXPMALPMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-15-11(13)10(12(14)16-5-2)8(3)9-6-7-9/h9-10H,3-7H2,1-2H3.
What are the key properties of diethyl 2-(1-cyclopropylethenyl)propanedioate?
diethyl 2-(1-cyclopropylethenyl)propanedioate has a molecular weight of 226.27 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-cyclopropylethenyl)propanedioate is sourced from PubChem (CID 102499548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).