bis[2,5-di(propan-2-yl)phenyl] 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C35H44O4 — CID 142748007

IUPACbis[2,5-di(propan-2-yl)phenyl] 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCC(C)c1ccc(C(C)C)c(OC(=O)C2=C(C(=O)Oc3cc(C(C)C)ccc3C(C)C)C3C=CC2C3(C)C)c1
InChIInChI=1S/C35H44O4/c1-19(2)23-11-13-25(21(5)6)29(17-23)38-33(36)31-27-15-16-28(35(27,9)10)32(31)34(37)39-30-18-24(20(3)4)12-14-26(30)22(7)8/h11-22,27-28H,1-10H3
InChIKeyCZTIZGXBJAUFMA-UHFFFAOYSA-N
MW528.73 g/mol
LogP8.83
Rot. Bonds8

About bis[2,5-di(propan-2-yl)phenyl] 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

bis[2,5-di(propan-2-yl)phenyl] 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 142748007) has the molecular formula C35H44O4 and a molecular weight of 528.73 g/mol. Its IUPAC name is bis[2,5-di(propan-2-yl)phenyl] 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis[2,5-di(propan-2-yl)phenyl] 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID142748007
Molecular FormulaC35H44O4
Molecular Weight528.73 g/mol
Exact Mass528.32
IUPAC Namebis[2,5-di(propan-2-yl)phenyl] 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCC(C)c1ccc(C(C)C)c(OC(=O)C2=C(C(=O)Oc3cc(C(C)C)ccc3C(C)C)C3C=CC2C3(C)C)c1
InChIInChI=1S/C35H44O4/c1-19(2)23-11-13-25(21(5)6)29(17-23)38-33(36)31-27-15-16-28(35(27,9)10)32(31)34(37)39-30-18-24(20(3)4)12-14-26(30)22(7)8/h11-22,27-28H,1-10H3
InChIKeyCZTIZGXBJAUFMA-UHFFFAOYSA-N
XLogP8.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 58.83
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'}

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Frequently Asked Questions

What is the IUPAC name of bis[2,5-di(propan-2-yl)phenyl] 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of bis[2,5-di(propan-2-yl)phenyl] 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 142748007) is bis[2,5-di(propan-2-yl)phenyl] 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for bis[2,5-di(propan-2-yl)phenyl] 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for bis[2,5-di(propan-2-yl)phenyl] 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is CC(C)c1ccc(C(C)C)c(OC(=O)C2=C(C(=O)Oc3cc(C(C)C)ccc3C(C)C)C3C=CC2C3(C)C)c1.
What is the InChIKey of bis[2,5-di(propan-2-yl)phenyl] 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is CZTIZGXBJAUFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44O4/c1-19(2)23-11-13-25(21(5)6)29(17-23)38-33(36)31-27-15-16-28(35(27,9)10)32(31)34(37)39-30-18-24(20(3)4)12-14-26(30)22(7)8/h11-22,27-28H,1-10H3.
What are the key properties of bis[2,5-di(propan-2-yl)phenyl] 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
bis[2,5-di(propan-2-yl)phenyl] 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 528.73 g/mol, XLogP of 8.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,5-di(propan-2-yl)phenyl] 7,7-dimethylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 142748007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).