bis(2-methylidenebut-3-enyl) cyclopent-3-ene-1,1-dicarboxylate

C17H20O4 — CID 101438463

IUPACbis(2-methylidenebut-3-enyl) cyclopent-3-ene-1,1-dicarboxylate
SMILESC=CC(=C)COC(=O)C1(C(=O)OCC(=C)C=C)CC=CC1
InChIInChI=1S/C17H20O4/c1-5-13(3)11-20-15(18)17(9-7-8-10-17)16(19)21-12-14(4)6-2/h5-8H,1-4,9-12H2
InChIKeyRKGXQILJCTVHIF-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.89
Rot. Bonds8

About bis(2-methylidenebut-3-enyl) cyclopent-3-ene-1,1-dicarboxylate

bis(2-methylidenebut-3-enyl) cyclopent-3-ene-1,1-dicarboxylate (PubChem CID 101438463) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is bis(2-methylidenebut-3-enyl) cyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylidenebut-3-enyl) cyclopent-3-ene-1,1-dicarboxylate
PubChem CID101438463
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Namebis(2-methylidenebut-3-enyl) cyclopent-3-ene-1,1-dicarboxylate
SMILESC=CC(=C)COC(=O)C1(C(=O)OCC(=C)C=C)CC=CC1
InChIInChI=1S/C17H20O4/c1-5-13(3)11-20-15(18)17(9-7-8-10-17)16(19)21-12-14(4)6-2/h5-8H,1-4,9-12H2
InChIKeyRKGXQILJCTVHIF-UHFFFAOYSA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.89
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1,1-Diethyl cyclopent-3-ene-1,1-dicarboxylate
CID 10987569
Diethyl 2-(3-methylbut-2-enyl)-2-prop-2-enylpropanedioate
CID 11391526
Diethyl 2,2-bis(3-methylbut-2-enyl)propanedioate
CID 11514888
dimethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-prop-2-enylpropanedioate
CID 11391969
diethyl 2,2-bis[(2E)-penta-2,4-dienyl]propanedioate
CID 11833219
diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate
CID 15327118
diethyl 2-[(2E,4E)-6-methylhepta-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate
CID 15327123
1-O'-(2-methylidenebut-3-enyl) 1-O-prop-2-ynyl cyclopent-3-ene-1,1-dicarboxylate
CID 101438462
4-O,4-O-diethyl 1-O-methyl (1E)-octa-1,6,7-triene-1,4,4-tricarboxylate
CID 101807274
diethyl 2-[(2E)-penta-2,4-dienyl]-2-penta-2,3-dienylpropanedioate
CID 101838170
diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-(4-methylpenta-2,3-dienyl)propanedioate
CID 101838172
diethyl 2-[(2E)-4-methylpenta-2,4-dienyl]-2-(4-methylpenta-2,3-dienyl)propanedioate
CID 101838174

Frequently Asked Questions

What is the IUPAC name of bis(2-methylidenebut-3-enyl) cyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of bis(2-methylidenebut-3-enyl) cyclopent-3-ene-1,1-dicarboxylate (CID 101438463) is bis(2-methylidenebut-3-enyl) cyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for bis(2-methylidenebut-3-enyl) cyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for bis(2-methylidenebut-3-enyl) cyclopent-3-ene-1,1-dicarboxylate is C=CC(=C)COC(=O)C1(C(=O)OCC(=C)C=C)CC=CC1.
What is the InChIKey of bis(2-methylidenebut-3-enyl) cyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is RKGXQILJCTVHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-5-13(3)11-20-15(18)17(9-7-8-10-17)16(19)21-12-14(4)6-2/h5-8H,1-4,9-12H2.
What are the key properties of bis(2-methylidenebut-3-enyl) cyclopent-3-ene-1,1-dicarboxylate?
bis(2-methylidenebut-3-enyl) cyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 288.34 g/mol, XLogP of 2.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylidenebut-3-enyl) cyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 101438463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).