bis(2-propylphenyl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C29H34O4 — CID 142748113

IUPACbis(2-propylphenyl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCCc1ccccc1OC(=O)C1C(C(=O)Oc2ccccc2CCC)C2C=CC1C2(C)C
InChIInChI=1S/C29H34O4/c1-5-11-19-13-7-9-15-23(19)32-27(30)25-21-17-18-22(29(21,3)4)26(25)28(31)33-24-16-10-8-14-20(24)12-6-2/h7-10,13-18,21-22,25-26H,5-6,11-12H2,1-4H3
InChIKeyFZCXECRTEWDBAY-UHFFFAOYSA-N
MW446.59 g/mol
LogP6.18
Rot. Bonds8

About bis(2-propylphenyl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

bis(2-propylphenyl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 142748113) has the molecular formula C29H34O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is bis(2-propylphenyl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-propylphenyl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID142748113
Molecular FormulaC29H34O4
Molecular Weight446.59 g/mol
Exact Mass446.25
IUPAC Namebis(2-propylphenyl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCCc1ccccc1OC(=O)C1C(C(=O)Oc2ccccc2CCC)C2C=CC1C2(C)C
InChIInChI=1S/C29H34O4/c1-5-11-19-13-7-9-15-23(19)32-27(30)25-21-17-18-22(29(21,3)4)26(25)28(31)33-24-16-10-8-14-20(24)12-6-2/h7-10,13-18,21-22,25-26H,5-6,11-12H2,1-4H3
InChIKeyFZCXECRTEWDBAY-UHFFFAOYSA-N
XLogP6.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(2-propylphenyl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(2-propylphenyl) carbonate
CID 66781525
bis[2,3-di(propan-2-yl)phenyl] 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 142748011
(2-propylphenyl) 2-methylprop-2-enoate
CID 22709190
hexyl (2-propylphenyl) carbonate
CID 67179757
(2-propylphenyl) hydrogen sulfite
CID 141345430
4-O-(2-fluorophenyl) 1-O-(2-propylphenyl) butanedioate
CID 91735547
(2,3-dimethylphenyl) (2-propylphenyl) carbonate
CID 67179085
4-phenylbutyl (2-propylphenyl) carbonate
CID 67258124
7-phenylheptyl (2-propylphenyl) carbonate
CID 67251381
(2-pentylphenyl) hydrogen carbonate
CID 66866102
(2-butylphenyl) (2-ethylphenyl) carbonate
CID 19107219
1-bis(2-propylphenoxy)phosphorylpropan-2-one
CID 176899425

Frequently Asked Questions

What is the IUPAC name of bis(2-propylphenyl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of bis(2-propylphenyl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 142748113) is bis(2-propylphenyl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for bis(2-propylphenyl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for bis(2-propylphenyl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CCCc1ccccc1OC(=O)C1C(C(=O)Oc2ccccc2CCC)C2C=CC1C2(C)C.
What is the InChIKey of bis(2-propylphenyl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is FZCXECRTEWDBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O4/c1-5-11-19-13-7-9-15-23(19)32-27(30)25-21-17-18-22(29(21,3)4)26(25)28(31)33-24-16-10-8-14-20(24)12-6-2/h7-10,13-18,21-22,25-26H,5-6,11-12H2,1-4H3.
What are the key properties of bis(2-propylphenyl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
bis(2-propylphenyl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 446.59 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-propylphenyl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 142748113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).