1-O'-(2-methylidenebut-3-enyl) 1-O-prop-2-ynyl cyclopent-3-ene-1,1-dicarboxylate

C15H16O4 — CID 101438462

IUPAC1-O'-(2-methylidenebut-3-enyl) 1-O-prop-2-ynyl cyclopent-3-ene-1,1-dicarboxylate
SMILESC#CCOC(=O)C1(C(=O)OCC(=C)C=C)CC=CC1
InChIInChI=1S/C15H16O4/c1-4-10-18-13(16)15(8-6-7-9-15)14(17)19-11-12(3)5-2/h1,5-7H,2-3,8-11H2
InChIKeyNXUVJJUHLOMXMO-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.78
Rot. Bonds6

About 1-O'-(2-methylidenebut-3-enyl) 1-O-prop-2-ynyl cyclopent-3-ene-1,1-dicarboxylate

1-O'-(2-methylidenebut-3-enyl) 1-O-prop-2-ynyl cyclopent-3-ene-1,1-dicarboxylate (PubChem CID 101438462) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-O'-(2-methylidenebut-3-enyl) 1-O-prop-2-ynyl cyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Name1-O'-(2-methylidenebut-3-enyl) 1-O-prop-2-ynyl cyclopent-3-ene-1,1-dicarboxylate
PubChem CID101438462
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name1-O'-(2-methylidenebut-3-enyl) 1-O-prop-2-ynyl cyclopent-3-ene-1,1-dicarboxylate
SMILESC#CCOC(=O)C1(C(=O)OCC(=C)C=C)CC=CC1
InChIInChI=1S/C15H16O4/c1-4-10-18-13(16)15(8-6-7-9-15)14(17)19-11-12(3)5-2/h1,5-7H,2-3,8-11H2
InChIKeyNXUVJJUHLOMXMO-UHFFFAOYSA-N
XLogP1.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.78
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O'-(2-methylidenebut-3-enyl) 1-O-prop-2-ynyl cyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of 1-O'-(2-methylidenebut-3-enyl) 1-O-prop-2-ynyl cyclopent-3-ene-1,1-dicarboxylate (CID 101438462) is 1-O'-(2-methylidenebut-3-enyl) 1-O-prop-2-ynyl cyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for 1-O'-(2-methylidenebut-3-enyl) 1-O-prop-2-ynyl cyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for 1-O'-(2-methylidenebut-3-enyl) 1-O-prop-2-ynyl cyclopent-3-ene-1,1-dicarboxylate is C#CCOC(=O)C1(C(=O)OCC(=C)C=C)CC=CC1.
What is the InChIKey of 1-O'-(2-methylidenebut-3-enyl) 1-O-prop-2-ynyl cyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is NXUVJJUHLOMXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-4-10-18-13(16)15(8-6-7-9-15)14(17)19-11-12(3)5-2/h1,5-7H,2-3,8-11H2.
What are the key properties of 1-O'-(2-methylidenebut-3-enyl) 1-O-prop-2-ynyl cyclopent-3-ene-1,1-dicarboxylate?
1-O'-(2-methylidenebut-3-enyl) 1-O-prop-2-ynyl cyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 260.29 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-(2-methylidenebut-3-enyl) 1-O-prop-2-ynyl cyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 101438462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).