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

C31H40O4 — CID 142748213

IUPACbis(1,3-diethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCCC1=CC(CC)(OC(=O)C2=C(C(=O)OC3(CC)C=C(CC)C=CC3)C3C=CC2C3(C)C)CC=C1
InChIInChI=1S/C31H40O4/c1-7-21-13-11-17-30(9-3,19-21)34-27(32)25-23-15-16-24(29(23,5)6)26(25)28(33)35-31(10-4)18-12-14-22(8-2)20-31/h11-16,19-20,23-24H,7-10,17-18H2,1-6H3
InChIKeyZSTQITLJKQGLPO-UHFFFAOYSA-N
MW476.66 g/mol
LogP7.10
Rot. Bonds8

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

bis(1,3-diethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 142748213) has the molecular formula C31H40O4 and a molecular weight of 476.66 g/mol. Its IUPAC name is bis(1,3-diethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(1,3-diethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID142748213
Molecular FormulaC31H40O4
Molecular Weight476.66 g/mol
Exact Mass476.29
IUPAC Namebis(1,3-diethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCCC1=CC(CC)(OC(=O)C2=C(C(=O)OC3(CC)C=C(CC)C=CC3)C3C=CC2C3(C)C)CC=C1
InChIInChI=1S/C31H40O4/c1-7-21-13-11-17-30(9-3,19-21)34-27(32)25-23-15-16-24(29(23,5)6)26(25)28(33)35-31(10-4)18-12-14-22(8-2)20-31/h11-16,19-20,23-24H,7-10,17-18H2,1-6H3
InChIKeyZSTQITLJKQGLPO-UHFFFAOYSA-N
XLogP7.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 57.10
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(1,3,6-triethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 142748194
bis(1,3-dipropylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 142748136
bis(1,4-diethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 142747892
bis(3,4-diethylphenyl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 142747956
bis(1,4,6-trimethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 142747967
bis(1,3-dimethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 142748234
(1-ethylcyclohexa-2,4-dien-1-yl) acetate
CID 70149319
ethyl 2-ethyl-6,6-dimethylcyclohexa-1,3-diene-1-carboxylate
CID 21328712
dimethyl tetracyclo[4.2.2.22,5.01,6]dodeca-3,7,9,11-tetraene-3,4-dicarboxylate
CID 596148
ethyl hydrogen sulfate;3-ethyl-1-methoxycyclohexa-2,4-dien-1-ol;2H-oxazine
CID 175467699
bis[2,5-di(propan-2-yl)phenyl] 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 142748007
[3-ethyl-5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)phenyl] acetate
CID 14992011

Frequently Asked Questions

What is the IUPAC name of bis(1,3-diethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of bis(1,3-diethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 142748213) is bis(1,3-diethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for bis(1,3-diethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for bis(1,3-diethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is CCC1=CC(CC)(OC(=O)C2=C(C(=O)OC3(CC)C=C(CC)C=CC3)C3C=CC2C3(C)C)CC=C1.
What is the InChIKey of bis(1,3-diethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is ZSTQITLJKQGLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O4/c1-7-21-13-11-17-30(9-3,19-21)34-27(32)25-23-15-16-24(29(23,5)6)26(25)28(33)35-31(10-4)18-12-14-22(8-2)20-31/h11-16,19-20,23-24H,7-10,17-18H2,1-6H3.
What are the key properties of bis(1,3-diethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
bis(1,3-diethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 476.66 g/mol, XLogP of 7.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-diethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 142748213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).