bis(1,4-diethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C31H42O4 — CID 142747892

IUPACbis(1,4-diethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCC1=CCC(CC)(OC(=O)C2C(C(=O)OC3(CC)C=CC(CC)=CC3)C3C=CC2C3(C)C)C=C1
InChIInChI=1S/C31H42O4/c1-7-21-13-17-30(9-3,18-14-21)34-27(32)25-23-11-12-24(29(23,5)6)26(25)28(33)35-31(10-4)19-15-22(8-2)16-20-31/h11-17,19,23-26H,7-10,18,20H2,1-6H3
InChIKeyDRQMZRAWSVGOLE-UHFFFAOYSA-N
MW478.67 g/mol
LogP7.04
Rot. Bonds8

About bis(1,4-diethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

bis(1,4-diethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 142747892) has the molecular formula C31H42O4 and a molecular weight of 478.67 g/mol. Its IUPAC name is bis(1,4-diethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(1,4-diethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID142747892
Molecular FormulaC31H42O4
Molecular Weight478.67 g/mol
Exact Mass478.31
IUPAC Namebis(1,4-diethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCC1=CCC(CC)(OC(=O)C2C(C(=O)OC3(CC)C=CC(CC)=CC3)C3C=CC2C3(C)C)C=C1
InChIInChI=1S/C31H42O4/c1-7-21-13-17-30(9-3,18-14-21)34-27(32)25-23-11-12-24(29(23,5)6)26(25)28(33)35-31(10-4)19-15-22(8-2)16-20-31/h11-17,19,23-26H,7-10,18,20H2,1-6H3
InChIKeyDRQMZRAWSVGOLE-UHFFFAOYSA-N
XLogP7.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(1,3-dipropylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 142748136
1,4-diethylcyclohexa-2,4-dien-1-ol
CID 67887745
bis(1,3-diethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 142748213
2-(1,4-diethylcyclohexa-2,4-dien-1-yl)ethenamine
CID 142719154
1-(4-ethyl-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine
CID 166883315
5-ethyl-5-methyl-2-(2-methylpropyl)cyclohexa-1,3-diene
CID 173459403
5-bromo-2-ethyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 162538886
(1-ethylcyclohexa-2,4-dien-1-yl) acetate
CID 70149319
(4-ethylcyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 163691042
1-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)pentan-2-one
CID 150131226
bis(1,3,6-triethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 142748194
methyl 4-(dimethylamino)-4-ethylcyclohexa-1,5-diene-1-carboxylate
CID 175058863

Frequently Asked Questions

What is the IUPAC name of bis(1,4-diethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of bis(1,4-diethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 142747892) is bis(1,4-diethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for bis(1,4-diethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for bis(1,4-diethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CCC1=CCC(CC)(OC(=O)C2C(C(=O)OC3(CC)C=CC(CC)=CC3)C3C=CC2C3(C)C)C=C1.
What is the InChIKey of bis(1,4-diethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is DRQMZRAWSVGOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O4/c1-7-21-13-17-30(9-3,18-14-21)34-27(32)25-23-11-12-24(29(23,5)6)26(25)28(33)35-31(10-4)19-15-22(8-2)16-20-31/h11-17,19,23-26H,7-10,18,20H2,1-6H3.
What are the key properties of bis(1,4-diethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
bis(1,4-diethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 478.67 g/mol, XLogP of 7.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,4-diethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 142747892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).