dimethyl 3-(2-methylprop-1-enyl)cyclopent-3-ene-1,1-dicarboxylate

C13H18O4 — CID 11715653

IUPACdimethyl 3-(2-methylprop-1-enyl)cyclopent-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC=C(C=C(C)C)C1
InChIInChI=1S/C13H18O4/c1-9(2)7-10-5-6-13(8-10,11(14)16-3)12(15)17-4/h5,7H,6,8H2,1-4H3
InChIKeyIBNPXYNLMCSQOZ-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.01
Rot. Bonds3

About dimethyl 3-(2-methylprop-1-enyl)cyclopent-3-ene-1,1-dicarboxylate

dimethyl 3-(2-methylprop-1-enyl)cyclopent-3-ene-1,1-dicarboxylate (PubChem CID 11715653) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is dimethyl 3-(2-methylprop-1-enyl)cyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-methylprop-1-enyl)cyclopent-3-ene-1,1-dicarboxylate
PubChem CID11715653
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namedimethyl 3-(2-methylprop-1-enyl)cyclopent-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC=C(C=C(C)C)C1
InChIInChI=1S/C13H18O4/c1-9(2)7-10-5-6-13(8-10,11(14)16-3)12(15)17-4/h5,7H,6,8H2,1-4H3
InChIKeyIBNPXYNLMCSQOZ-UHFFFAOYSA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Propanedioic acid, bis(2-methyl-2-propenyl)-, dimethyl ester
CID 544267
3-Cyclopentene-1,1-dicarboxylic acid, 3,4-dimethyl-, diethyl ester
CID 10922664
Diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10977178
3-Cyclopentene-1,1-dicarboxylic acid, 3,4-dimethyl-, dimethyl ester
CID 11127576
Diethyl 3-prop-1-en-2-ylcyclopent-3-ene-1,1-dicarboxylate
CID 11184313
Dimethyl 3-ethenyl-4-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10561083
diethyl (3E)-3-ethylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 10890391
dimethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-(2-methylprop-2-enyl)propanedioate
CID 10978399
diethyl (3E)-3-hexylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11023252
Dimethyl 3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate
CID 11298806
diethyl 2-[(E)-but-2-enyl]-2-but-3-enylpropanedioate
CID 11414508
Diethyl 3-(2-methylprop-1-enyl)cyclopent-3-ene-1,1-dicarboxylate
CID 11817979

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-methylprop-1-enyl)cyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-(2-methylprop-1-enyl)cyclopent-3-ene-1,1-dicarboxylate (CID 11715653) is dimethyl 3-(2-methylprop-1-enyl)cyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-methylprop-1-enyl)cyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-methylprop-1-enyl)cyclopent-3-ene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC=C(C=C(C)C)C1.
What is the InChIKey of dimethyl 3-(2-methylprop-1-enyl)cyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is IBNPXYNLMCSQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-9(2)7-10-5-6-13(8-10,11(14)16-3)12(15)17-4/h5,7H,6,8H2,1-4H3.
What are the key properties of dimethyl 3-(2-methylprop-1-enyl)cyclopent-3-ene-1,1-dicarboxylate?
dimethyl 3-(2-methylprop-1-enyl)cyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 238.28 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-methylprop-1-enyl)cyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 11715653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).