dioctyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

C27H46O4 — CID 123460824

IUPACdioctyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESCCCCCCCCOC(=O)C1=C(C(=O)OCCCCCCCC)C2CCC1C2(C)C
InChIInChI=1S/C27H46O4/c1-5-7-9-11-13-15-19-30-25(28)23-21-17-18-22(27(21,3)4)24(23)26(29)31-20-16-14-12-10-8-6-2/h21-22H,5-20H2,1-4H3
InChIKeyCSVJLAXHMCLMSM-UHFFFAOYSA-N
MW434.66 g/mol
LogP7.16
Rot. Bonds16

About dioctyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

dioctyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (PubChem CID 123460824) has the molecular formula C27H46O4 and a molecular weight of 434.66 g/mol. Its IUPAC name is dioctyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedioctyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
PubChem CID123460824
Molecular FormulaC27H46O4
Molecular Weight434.66 g/mol
Exact Mass434.34
IUPAC Namedioctyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESCCCCCCCCOC(=O)C1=C(C(=O)OCCCCCCCC)C2CCC1C2(C)C
InChIInChI=1S/C27H46O4/c1-5-7-9-11-13-15-19-30-25(28)23-21-17-18-22(27(21,3)4)24(23)26(29)31-20-16-14-12-10-8-6-2/h21-22H,5-20H2,1-4H3
InChIKeyCSVJLAXHMCLMSM-UHFFFAOYSA-N
XLogP7.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.66
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dioctyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The IUPAC name of dioctyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (CID 123460824) is dioctyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.
What is the SMILES notation for dioctyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The canonical SMILES for dioctyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is CCCCCCCCOC(=O)C1=C(C(=O)OCCCCCCCC)C2CCC1C2(C)C.
What is the InChIKey of dioctyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The InChIKey is CSVJLAXHMCLMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O4/c1-5-7-9-11-13-15-19-30-25(28)23-21-17-18-22(27(21,3)4)24(23)26(29)31-20-16-14-12-10-8-6-2/h21-22H,5-20H2,1-4H3.
What are the key properties of dioctyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
dioctyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate has a molecular weight of 434.66 g/mol, XLogP of 7.16, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 7,7-dimethylbicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is sourced from PubChem (CID 123460824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).