bis(1,4,6-trimethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C29H36O4 — CID 142747967

IUPACbis(1,4,6-trimethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCC1=CC(C)C(C)(OC(=O)C2=C(C(=O)OC3(C)C=CC(C)=CC3C)C3C=CC2C3(C)C)C=C1
InChIInChI=1S/C29H36O4/c1-17-11-13-28(7,19(3)15-17)32-25(30)23-21-9-10-22(27(21,5)6)24(23)26(31)33-29(8)14-12-18(2)16-20(29)4/h9-16,19-22H,1-8H3
InChIKeyUKTVSWAJAFIBNM-UHFFFAOYSA-N
MW448.60 g/mol
LogP6.03
Rot. Bonds4

About bis(1,4,6-trimethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

bis(1,4,6-trimethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 142747967) has the molecular formula C29H36O4 and a molecular weight of 448.60 g/mol. Its IUPAC name is bis(1,4,6-trimethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(1,4,6-trimethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID142747967
Molecular FormulaC29H36O4
Molecular Weight448.60 g/mol
Exact Mass448.26
IUPAC Namebis(1,4,6-trimethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCC1=CC(C)C(C)(OC(=O)C2=C(C(=O)OC3(C)C=CC(C)=CC3C)C3C=CC2C3(C)C)C=C1
InChIInChI=1S/C29H36O4/c1-17-11-13-28(7,19(3)15-17)32-25(30)23-21-9-10-22(27(21,5)6)24(23)26(31)33-29(8)14-12-18(2)16-20(29)4/h9-16,19-22H,1-8H3
InChIKeyUKTVSWAJAFIBNM-UHFFFAOYSA-N
XLogP6.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 56.03
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(1,4,6-trimethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of 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) is bis(1,4,6-trimethylcyclohexa-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(1,4,6-trimethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for bis(1,4,6-trimethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is CC1=CC(C)C(C)(OC(=O)C2=C(C(=O)OC3(C)C=CC(C)=CC3C)C3C=CC2C3(C)C)C=C1.
What is the InChIKey of bis(1,4,6-trimethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is UKTVSWAJAFIBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O4/c1-17-11-13-28(7,19(3)15-17)32-25(30)23-21-9-10-22(27(21,5)6)24(23)26(31)33-29(8)14-12-18(2)16-20(29)4/h9-16,19-22H,1-8H3.
What are the key properties of bis(1,4,6-trimethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
bis(1,4,6-trimethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 448.60 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,4,6-trimethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 142747967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).