dipentyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate

C20H32O4 — CID 13247515

IUPACdipentyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
SMILESCCCCCOC(=O)C1C2C=CC(CC2)C1C(=O)OCCCCC
InChIInChI=1S/C20H32O4/c1-3-5-7-13-23-19(21)17-15-9-11-16(12-10-15)18(17)20(22)24-14-8-6-4-2/h9,11,15-18H,3-8,10,12-14H2,1-2H3
InChIKeyKTKAFGXMTBQOJS-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.28
Rot. Bonds10

About dipentyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate

dipentyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate (PubChem CID 13247515) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is dipentyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedipentyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
PubChem CID13247515
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Namedipentyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
SMILESCCCCCOC(=O)C1C2C=CC(CC2)C1C(=O)OCCCCC
InChIInChI=1S/C20H32O4/c1-3-5-7-13-23-19(21)17-15-9-11-16(12-10-15)18(17)20(22)24-14-8-6-4-2/h9,11,15-18H,3-8,10,12-14H2,1-2H3
InChIKeyKTKAFGXMTBQOJS-UHFFFAOYSA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dipentyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The IUPAC name of dipentyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate (CID 13247515) is dipentyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dipentyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The canonical SMILES for dipentyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate is CCCCCOC(=O)C1C2C=CC(CC2)C1C(=O)OCCCCC.
What is the InChIKey of dipentyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The InChIKey is KTKAFGXMTBQOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-3-5-7-13-23-19(21)17-15-9-11-16(12-10-15)18(17)20(22)24-14-8-6-4-2/h9,11,15-18H,3-8,10,12-14H2,1-2H3.
What are the key properties of dipentyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
dipentyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate has a molecular weight of 336.47 g/mol, XLogP of 4.28, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipentyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 13247515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).