bis(1,6-diethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C29H38O4 — CID 142747864

IUPACbis(1,6-diethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCC1C=CC=CC1(CC)OC(=O)C1C2C=CC(C2)C1C(=O)OC1(CC)C=CC=CC1CC
InChIInChI=1S/C29H38O4/c1-5-22-13-9-11-17-28(22,7-3)32-26(30)24-20-15-16-21(19-20)25(24)27(31)33-29(8-4)18-12-10-14-23(29)6-2/h9-18,20-25H,5-8,19H2,1-4H3
InChIKeyZAGVJUZKUOWDDJ-UHFFFAOYSA-N
MW450.62 g/mol
LogP6.11
Rot. Bonds8

About bis(1,6-diethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

bis(1,6-diethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 142747864) has the molecular formula C29H38O4 and a molecular weight of 450.62 g/mol. Its IUPAC name is bis(1,6-diethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(1,6-diethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID142747864
Molecular FormulaC29H38O4
Molecular Weight450.62 g/mol
Exact Mass450.28
IUPAC Namebis(1,6-diethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCC1C=CC=CC1(CC)OC(=O)C1C2C=CC(C2)C1C(=O)OC1(CC)C=CC=CC1CC
InChIInChI=1S/C29H38O4/c1-5-22-13-9-11-17-28(22,7-3)32-26(30)24-20-15-16-21(19-20)25(24)27(31)33-29(8-4)18-12-10-14-23(29)6-2/h9-18,20-25H,5-8,19H2,1-4H3
InChIKeyZAGVJUZKUOWDDJ-UHFFFAOYSA-N
XLogP6.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 56.11
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(1,6-diethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of bis(1,6-diethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 142747864) is bis(1,6-diethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for bis(1,6-diethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for bis(1,6-diethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CCC1C=CC=CC1(CC)OC(=O)C1C2C=CC(C2)C1C(=O)OC1(CC)C=CC=CC1CC.
What is the InChIKey of bis(1,6-diethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is ZAGVJUZKUOWDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O4/c1-5-22-13-9-11-17-28(22,7-3)32-26(30)24-20-15-16-21(19-20)25(24)27(31)33-29(8-4)18-12-10-14-23(29)6-2/h9-18,20-25H,5-8,19H2,1-4H3.
What are the key properties of bis(1,6-diethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
bis(1,6-diethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 450.62 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,6-diethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 142747864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).