dimethyl 2-ethenylcyclohexane-1,1-dicarboxylate

C12H18O4 — CID 85416282

IUPACdimethyl 2-ethenylcyclohexane-1,1-dicarboxylate
SMILESC=CC1CCCCC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O4/c1-4-9-7-5-6-8-12(9,10(13)15-2)11(14)16-3/h4,9H,1,5-8H2,2-3H3
InChIKeyDOOUNNGHGFDUSS-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.70
Rot. Bonds3

About dimethyl 2-ethenylcyclohexane-1,1-dicarboxylate

dimethyl 2-ethenylcyclohexane-1,1-dicarboxylate (PubChem CID 85416282) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is dimethyl 2-ethenylcyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-ethenylcyclohexane-1,1-dicarboxylate
PubChem CID85416282
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namedimethyl 2-ethenylcyclohexane-1,1-dicarboxylate
SMILESC=CC1CCCCC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O4/c1-4-9-7-5-6-8-12(9,10(13)15-2)11(14)16-3/h4,9H,1,5-8H2,2-3H3
InChIKeyDOOUNNGHGFDUSS-UHFFFAOYSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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

Cyclohexanecarboxylic acid, 2,2-dimethyl-6-methylene-, methyl ester
CID 11095260
Diethyl (1-methylbutyl)allylmalonate
CID 95451
Ethyl 2-oxo-1-(prop-2-en-1-yl)cyclohexane-1-carboxylate
CID 300027
Dimethyl 2-(2-cyclohexen-1-yl)malonate
CID 10889207
Methyl 1-allylcyclohexanecarboxylate
CID 10932067
Ethyl (R)-1-Allyl-2-oxocyclohexanecarboxylate
CID 11106631
Dimethyl 2-[(1R,2R,5R)-(2-isopropenyl-5-methylcyclohexyl)]propanedioate
CID 13585516
Ethyl 1-(3-ethoxy-1-methyl-2-propenyl)-2-oxocyclohexanecarboxylate
CID 5466980
dimethyl 2-[(1S)-1-cyclohexylprop-2-enyl]-2-fluoropropanedioate
CID 134967704
Orxgagxxnjswfj-uhfffaoysa-
CID 10890027
dimethyl (4aS,9aS)-1,2,4,4a,7,8,9,9a-octahydrobenzo[7]annulene-3,3-dicarboxylate
CID 101945246
dimethyl 2-[(1R)-cyclohex-2-en-1-yl]propanedioate
CID 10867595

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-ethenylcyclohexane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-ethenylcyclohexane-1,1-dicarboxylate (CID 85416282) is dimethyl 2-ethenylcyclohexane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-ethenylcyclohexane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-ethenylcyclohexane-1,1-dicarboxylate is C=CC1CCCCC1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-ethenylcyclohexane-1,1-dicarboxylate?
The InChIKey is DOOUNNGHGFDUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-9-7-5-6-8-12(9,10(13)15-2)11(14)16-3/h4,9H,1,5-8H2,2-3H3.
What are the key properties of dimethyl 2-ethenylcyclohexane-1,1-dicarboxylate?
dimethyl 2-ethenylcyclohexane-1,1-dicarboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-ethenylcyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 85416282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).