bis(1,3-dimethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C25H28O4 — CID 142748234

IUPACbis(1,3-dimethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCC1=CC(C)(OC(=O)C2=C(C(=O)OC3(C)C=C(C)C=CC3)C3C=CC2C3)CC=C1
InChIInChI=1S/C25H28O4/c1-16-7-5-11-24(3,14-16)28-22(26)20-18-9-10-19(13-18)21(20)23(27)29-25(4)12-6-8-17(2)15-25/h5-10,14-15,18-19H,11-13H2,1-4H3
InChIKeyMCOXKZGAMADSHV-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.91
Rot. Bonds4

About bis(1,3-dimethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

bis(1,3-dimethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 142748234) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is bis(1,3-dimethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(1,3-dimethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID142748234
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Namebis(1,3-dimethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCC1=CC(C)(OC(=O)C2=C(C(=O)OC3(C)C=C(C)C=CC3)C3C=CC2C3)CC=C1
InChIInChI=1S/C25H28O4/c1-16-7-5-11-24(3,14-16)28-22(26)20-18-9-10-19(13-18)21(20)23(27)29-25(4)12-6-8-17(2)15-25/h5-10,14-15,18-19H,11-13H2,1-4H3
InChIKeyMCOXKZGAMADSHV-UHFFFAOYSA-N
XLogP4.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.91
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(1,3-dimethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of bis(1,3-dimethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 142748234) is bis(1,3-dimethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for bis(1,3-dimethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for bis(1,3-dimethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is CC1=CC(C)(OC(=O)C2=C(C(=O)OC3(C)C=C(C)C=CC3)C3C=CC2C3)CC=C1.
What is the InChIKey of bis(1,3-dimethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is MCOXKZGAMADSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O4/c1-16-7-5-11-24(3,14-16)28-22(26)20-18-9-10-19(13-18)21(20)23(27)29-25(4)12-6-8-17(2)15-25/h5-10,14-15,18-19H,11-13H2,1-4H3.
What are the key properties of bis(1,3-dimethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
bis(1,3-dimethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 392.50 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-dimethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 142748234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).