dimethyl 3-[(Z)-but-2-enyl]cyclopent-3-ene-1,1-dicarboxylate

C13H18O4 — CID 122381620

IUPACdimethyl 3-[(Z)-but-2-enyl]cyclopent-3-ene-1,1-dicarboxylate
SMILESC/C=C\CC1=CCC(C(=O)OC)(C(=O)OC)C1
InChIInChI=1S/C13H18O4/c1-4-5-6-10-7-8-13(9-10,11(14)16-2)12(15)17-3/h4-5,7H,6,8-9H2,1-3H3/b5-4-
InChIKeyZRCOUDSLINJLOS-PLNGDYQASA-N
MW238.28 g/mol
LogP2.01
Rot. Bonds4

About dimethyl 3-[(Z)-but-2-enyl]cyclopent-3-ene-1,1-dicarboxylate

dimethyl 3-[(Z)-but-2-enyl]cyclopent-3-ene-1,1-dicarboxylate (PubChem CID 122381620) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is dimethyl 3-[(Z)-but-2-enyl]cyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[(Z)-but-2-enyl]cyclopent-3-ene-1,1-dicarboxylate
PubChem CID122381620
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namedimethyl 3-[(Z)-but-2-enyl]cyclopent-3-ene-1,1-dicarboxylate
SMILESC/C=C\CC1=CCC(C(=O)OC)(C(=O)OC)C1
InChIInChI=1S/C13H18O4/c1-4-5-6-10-7-8-13(9-10,11(14)16-2)12(15)17-3/h4-5,7H,6,8-9H2,1-3H3/b5-4-
InChIKeyZRCOUDSLINJLOS-PLNGDYQASA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 3-bromocyclopent-3-ene-1,1-dicarboxylate
CID 175563415
dimethyl 3-triethylsilylcyclopent-3-ene-1,1-dicarboxylate
CID 10913555
dimethyl 3-(2-deuterioethenyl)cyclopent-3-ene-1,1-dicarboxylate
CID 23630776
dimethyl 3-(4-methoxyphenyl)cyclopent-3-ene-1,1-dicarboxylate
CID 10902346
dimethyl (5E)-4-[(E)-hept-1-enyl]-5-(trimethylsilylmethylidene)cyclohex-3-ene-1,1-dicarboxylate
CID 101219663
diethyl 3-[(Z)-3,3,3-trideuterioprop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
CID 101120890
1-(4,4-dimethylcyclopenten-1-yl)hex-4-en-1-one
CID 154169281
diethyl 4-methylcyclohept-3-ene-1,1-dicarboxylate
CID 13423304
methyl 1-cyano-4-ethylcyclohex-3-ene-1-carboxylate
CID 123229068
tetramethyl (8E)-8-(4-chlorophenyl)-5,7,10,12-tetrahydrobenzo[10]annulene-6,6,11,11-tetracarboxylate
CID 101479721
dimethyl 3-hexanoylcyclohept-3-ene-1,1-dicarboxylate
CID 101465745
methyl 8-hydroxy-2-[(E)-4-methyl-5-oxopent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 72945145

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[(Z)-but-2-enyl]cyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-[(Z)-but-2-enyl]cyclopent-3-ene-1,1-dicarboxylate (CID 122381620) is dimethyl 3-[(Z)-but-2-enyl]cyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-[(Z)-but-2-enyl]cyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-[(Z)-but-2-enyl]cyclopent-3-ene-1,1-dicarboxylate is C/C=C\CC1=CCC(C(=O)OC)(C(=O)OC)C1.
What is the InChIKey of dimethyl 3-[(Z)-but-2-enyl]cyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is ZRCOUDSLINJLOS-PLNGDYQASA-N. The full InChI is InChI=1S/C13H18O4/c1-4-5-6-10-7-8-13(9-10,11(14)16-2)12(15)17-3/h4-5,7H,6,8-9H2,1-3H3/b5-4-.
What are the key properties of dimethyl 3-[(Z)-but-2-enyl]cyclopent-3-ene-1,1-dicarboxylate?
dimethyl 3-[(Z)-but-2-enyl]cyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 238.28 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[(Z)-but-2-enyl]cyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 122381620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).