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

C35H46O4 — CID 142748011

IUPACbis[2,3-di(propan-2-yl)phenyl] 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCC(C)c1cccc(OC(=O)C2C(C(=O)Oc3cccc(C(C)C)c3C(C)C)C3C=CC2C3(C)C)c1C(C)C
InChIInChI=1S/C35H46O4/c1-19(2)23-13-11-15-27(29(23)21(5)6)38-33(36)31-25-17-18-26(35(25,9)10)32(31)34(37)39-28-16-12-14-24(20(3)4)30(28)22(7)8/h11-22,25-26,31-32H,1-10H3
InChIKeyBPSSGNKZFUVOHY-UHFFFAOYSA-N
MW530.75 g/mol
LogP8.77
Rot. Bonds8

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

bis[2,3-di(propan-2-yl)phenyl] 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 142748011) has the molecular formula C35H46O4 and a molecular weight of 530.75 g/mol. Its IUPAC name is bis[2,3-di(propan-2-yl)phenyl] 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis[2,3-di(propan-2-yl)phenyl] 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID142748011
Molecular FormulaC35H46O4
Molecular Weight530.75 g/mol
Exact Mass530.34
IUPAC Namebis[2,3-di(propan-2-yl)phenyl] 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCC(C)c1cccc(OC(=O)C2C(C(=O)Oc3cccc(C(C)C)c3C(C)C)C3C=CC2C3(C)C)c1C(C)C
InChIInChI=1S/C35H46O4/c1-19(2)23-13-11-15-27(29(23)21(5)6)38-33(36)31-25-17-18-26(35(25,9)10)32(31)34(37)39-28-16-12-14-24(20(3)4)30(28)22(7)8/h11-22,25-26,31-32H,1-10H3
InChIKeyBPSSGNKZFUVOHY-UHFFFAOYSA-N
XLogP8.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 58.77
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[2,3-di(propan-2-yl)phenyl] 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of bis[2,3-di(propan-2-yl)phenyl] 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 142748011) is bis[2,3-di(propan-2-yl)phenyl] 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for bis[2,3-di(propan-2-yl)phenyl] 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for bis[2,3-di(propan-2-yl)phenyl] 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CC(C)c1cccc(OC(=O)C2C(C(=O)Oc3cccc(C(C)C)c3C(C)C)C3C=CC2C3(C)C)c1C(C)C.
What is the InChIKey of bis[2,3-di(propan-2-yl)phenyl] 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is BPSSGNKZFUVOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O4/c1-19(2)23-13-11-15-27(29(23)21(5)6)38-33(36)31-25-17-18-26(35(25,9)10)32(31)34(37)39-28-16-12-14-24(20(3)4)30(28)22(7)8/h11-22,25-26,31-32H,1-10H3.
What are the key properties of bis[2,3-di(propan-2-yl)phenyl] 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
bis[2,3-di(propan-2-yl)phenyl] 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 530.75 g/mol, XLogP of 8.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,3-di(propan-2-yl)phenyl] 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 142748011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).