bis(2-ethylhexyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate

C25H44O4 — CID 69185309

IUPACbis(2-ethylhexyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCCCC(CC)COC(=O)C1C2CCC(C2)C1C(=O)OCC(CC)CCCC
InChIInChI=1S/C25H44O4/c1-5-9-11-18(7-3)16-28-24(26)22-20-13-14-21(15-20)23(22)25(27)29-17-19(8-4)12-10-6-2/h18-23H,5-17H2,1-4H3
InChIKeyKEGINHMWDMLIMW-UHFFFAOYSA-N
MW408.62 g/mol
LogP6.17
Rot. Bonds14

About bis(2-ethylhexyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate

bis(2-ethylhexyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 69185309) has the molecular formula C25H44O4 and a molecular weight of 408.62 g/mol. Its IUPAC name is bis(2-ethylhexyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-ethylhexyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID69185309
Molecular FormulaC25H44O4
Molecular Weight408.62 g/mol
Exact Mass408.32
IUPAC Namebis(2-ethylhexyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCCCC(CC)COC(=O)C1C2CCC(C2)C1C(=O)OCC(CC)CCCC
InChIInChI=1S/C25H44O4/c1-5-9-11-18(7-3)16-28-24(26)22-20-13-14-21(15-20)23(22)25(27)29-17-19(8-4)12-10-6-2/h18-23H,5-17H2,1-4H3
InChIKeyKEGINHMWDMLIMW-UHFFFAOYSA-N
XLogP6.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.62
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of bis(2-ethylhexyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 69185309) is bis(2-ethylhexyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for bis(2-ethylhexyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for bis(2-ethylhexyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate is CCCCC(CC)COC(=O)C1C2CCC(C2)C1C(=O)OCC(CC)CCCC.
What is the InChIKey of bis(2-ethylhexyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is KEGINHMWDMLIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O4/c1-5-9-11-18(7-3)16-28-24(26)22-20-13-14-21(15-20)23(22)25(27)29-17-19(8-4)12-10-6-2/h18-23H,5-17H2,1-4H3.
What are the key properties of bis(2-ethylhexyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate?
bis(2-ethylhexyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 408.62 g/mol, XLogP of 6.17, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 69185309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).