dipentyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C19H28O4 — CID 22754181

IUPACdipentyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCCCCCOC(=O)C1=C(C(=O)OCCCCC)C2C=CC1C2
InChIInChI=1S/C19H28O4/c1-3-5-7-11-22-18(20)16-14-9-10-15(13-14)17(16)19(21)23-12-8-6-4-2/h9-10,14-15H,3-8,11-13H2,1-2H3
InChIKeyRKRUGKSXVTUREH-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.96
Rot. Bonds10

About dipentyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dipentyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 22754181) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is dipentyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedipentyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID22754181
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Namedipentyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCCCCCOC(=O)C1=C(C(=O)OCCCCC)C2C=CC1C2
InChIInChI=1S/C19H28O4/c1-3-5-7-11-22-18(20)16-14-9-10-15(13-14)17(16)19(21)23-12-8-6-4-2/h9-10,14-15H,3-8,11-13H2,1-2H3
InChIKeyRKRUGKSXVTUREH-UHFFFAOYSA-N
XLogP3.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.96
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[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dipentyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 22754181) is dipentyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dipentyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dipentyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is CCCCCOC(=O)C1=C(C(=O)OCCCCC)C2C=CC1C2.
What is the InChIKey of dipentyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is RKRUGKSXVTUREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-3-5-7-11-22-18(20)16-14-9-10-15(13-14)17(16)19(21)23-12-8-6-4-2/h9-10,14-15H,3-8,11-13H2,1-2H3.
What are the key properties of dipentyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dipentyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 320.43 g/mol, XLogP of 3.96, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipentyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 22754181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).