bis(1,3,6-triethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C33H44O4 — CID 142748194

IUPACbis(1,3,6-triethylcyclohexa-2,4-dien-1-yl) bicyclo[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=CC3CC)C3C=CC2C3)C(CC)C=C1
InChIInChI=1S/C33H44O4/c1-7-22-13-17-26(9-3)32(11-5,20-22)36-30(34)28-24-15-16-25(19-24)29(28)31(35)37-33(12-6)21-23(8-2)14-18-27(33)10-4/h13-18,20-21,24-27H,7-12,19H2,1-6H3
InChIKeySJFNNKMEHFMRFD-UHFFFAOYSA-N
MW504.71 g/mol
LogP7.74
Rot. Bonds10

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

bis(1,3,6-triethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 142748194) has the molecular formula C33H44O4 and a molecular weight of 504.71 g/mol. Its IUPAC name is bis(1,3,6-triethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(1,3,6-triethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID142748194
Molecular FormulaC33H44O4
Molecular Weight504.71 g/mol
Exact Mass504.32
IUPAC Namebis(1,3,6-triethylcyclohexa-2,4-dien-1-yl) bicyclo[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=CC3CC)C3C=CC2C3)C(CC)C=C1
InChIInChI=1S/C33H44O4/c1-7-22-13-17-26(9-3)32(11-5,20-22)36-30(34)28-24-15-16-25(19-24)29(28)31(35)37-33(12-6)21-23(8-2)14-18-27(33)10-4/h13-18,20-21,24-27H,7-12,19H2,1-6H3
InChIKeySJFNNKMEHFMRFD-UHFFFAOYSA-N
XLogP7.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.71
LogP ≤ 57.74
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-diethylcyclohexa-2,4-dien-1-yl) 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 142748213
bis(1,3-dimethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 142748234
bis(1,5,6-tripropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 142748009
bis(1,6-diethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 142747864
(1S,4S)-bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid
CID 98045467
3-(methoxymethyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
CID 13265882
ethyl (4R)-3-methylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 164666506
bis(2,3-dimethylphenyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 142747983
(4-ethylcyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 163691042
5,6-di(propylidene)bicyclo[2.2.1]hept-2-ene
CID 141101625
(2S,3S,4R,6S)-6-(5-ethyl-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)oxy-3,4-dihydroxyoxane-2-carboxylic acid
CID 178085868
6-ethyl-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 70082463

Frequently Asked Questions

What is the IUPAC name of bis(1,3,6-triethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of bis(1,3,6-triethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 142748194) is bis(1,3,6-triethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for bis(1,3,6-triethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for bis(1,3,6-triethylcyclohexa-2,4-dien-1-yl) bicyclo[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=CC3CC)C3C=CC2C3)C(CC)C=C1.
What is the InChIKey of bis(1,3,6-triethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is SJFNNKMEHFMRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O4/c1-7-22-13-17-26(9-3)32(11-5,20-22)36-30(34)28-24-15-16-25(19-24)29(28)31(35)37-33(12-6)21-23(8-2)14-18-27(33)10-4/h13-18,20-21,24-27H,7-12,19H2,1-6H3.
What are the key properties of bis(1,3,6-triethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
bis(1,3,6-triethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 504.71 g/mol, XLogP of 7.74, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3,6-triethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 142748194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).