bis(prop-2-enyl) 6-ethenylidene-5-methylidenecyclohex-3-ene-1,1-dicarboxylate

C17H18O4 — CID 141410118

IUPACbis(prop-2-enyl) 6-ethenylidene-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
SMILESC=C=C1C(=C)C=CCC1(C(=O)OCC=C)C(=O)OCC=C
InChIInChI=1S/C17H18O4/c1-5-11-20-15(18)17(16(19)21-12-6-2)10-8-9-13(4)14(17)7-3/h5-6,8-9H,1-4,10-12H2
InChIKeyXAFCUNSQFSHECD-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.66
Rot. Bonds6

About bis(prop-2-enyl) 6-ethenylidene-5-methylidenecyclohex-3-ene-1,1-dicarboxylate

bis(prop-2-enyl) 6-ethenylidene-5-methylidenecyclohex-3-ene-1,1-dicarboxylate (PubChem CID 141410118) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is bis(prop-2-enyl) 6-ethenylidene-5-methylidenecyclohex-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) 6-ethenylidene-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
PubChem CID141410118
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Namebis(prop-2-enyl) 6-ethenylidene-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
SMILESC=C=C1C(=C)C=CCC1(C(=O)OCC=C)C(=O)OCC=C
InChIInChI=1S/C17H18O4/c1-5-11-20-15(18)17(16(19)21-12-6-2)10-8-9-13(4)14(17)7-3/h5-6,8-9H,1-4,10-12H2
InChIKeyXAFCUNSQFSHECD-UHFFFAOYSA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.66
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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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 6-ethenylidene-5-methylidenecyclohex-3-ene-1,1-dicarboxylate?
The IUPAC name of bis(prop-2-enyl) 6-ethenylidene-5-methylidenecyclohex-3-ene-1,1-dicarboxylate (CID 141410118) is bis(prop-2-enyl) 6-ethenylidene-5-methylidenecyclohex-3-ene-1,1-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) 6-ethenylidene-5-methylidenecyclohex-3-ene-1,1-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) 6-ethenylidene-5-methylidenecyclohex-3-ene-1,1-dicarboxylate is C=C=C1C(=C)C=CCC1(C(=O)OCC=C)C(=O)OCC=C.
What is the InChIKey of bis(prop-2-enyl) 6-ethenylidene-5-methylidenecyclohex-3-ene-1,1-dicarboxylate?
The InChIKey is XAFCUNSQFSHECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-5-11-20-15(18)17(16(19)21-12-6-2)10-8-9-13(4)14(17)7-3/h5-6,8-9H,1-4,10-12H2.
What are the key properties of bis(prop-2-enyl) 6-ethenylidene-5-methylidenecyclohex-3-ene-1,1-dicarboxylate?
bis(prop-2-enyl) 6-ethenylidene-5-methylidenecyclohex-3-ene-1,1-dicarboxylate has a molecular weight of 286.33 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 6-ethenylidene-5-methylidenecyclohex-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 141410118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).