bis(3-methylbut-3-enyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate

C19H28O4 — CID 21304223

IUPACbis(3-methylbut-3-enyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESC=C(C)CCOC(=O)C1C2CCC(C2)C1C(=O)OCCC(=C)C
InChIInChI=1S/C19H28O4/c1-12(2)7-9-22-18(20)16-14-5-6-15(11-14)17(16)19(21)23-10-8-13(3)4/h14-17H,1,3,5-11H2,2,4H3
InChIKeyLVTIATCLNDXDBA-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.67
Rot. Bonds8

About bis(3-methylbut-3-enyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate

bis(3-methylbut-3-enyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 21304223) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is bis(3-methylbut-3-enyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(3-methylbut-3-enyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID21304223
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Namebis(3-methylbut-3-enyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESC=C(C)CCOC(=O)C1C2CCC(C2)C1C(=O)OCCC(=C)C
InChIInChI=1S/C19H28O4/c1-12(2)7-9-22-18(20)16-14-5-6-15(11-14)17(16)19(21)23-10-8-13(3)4/h14-17H,1,3,5-11H2,2,4H3
InChIKeyLVTIATCLNDXDBA-UHFFFAOYSA-N
XLogP3.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3-methylbut-3-enyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of bis(3-methylbut-3-enyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 21304223) is bis(3-methylbut-3-enyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for bis(3-methylbut-3-enyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for bis(3-methylbut-3-enyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate is C=C(C)CCOC(=O)C1C2CCC(C2)C1C(=O)OCCC(=C)C.
What is the InChIKey of bis(3-methylbut-3-enyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is LVTIATCLNDXDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-12(2)7-9-22-18(20)16-14-5-6-15(11-14)17(16)19(21)23-10-8-13(3)4/h14-17H,1,3,5-11H2,2,4H3.
What are the key properties of bis(3-methylbut-3-enyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?
bis(3-methylbut-3-enyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 320.43 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbut-3-enyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 21304223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).