5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2-ethylhexyl) pentanedioate

C20H34O4 — CID 91706992

IUPAC5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2-ethylhexyl) pentanedioate
SMILESCCCCC(CC)COC(=O)CCCC(=O)OC1CC2CCC1C2
InChIInChI=1S/C20H34O4/c1-3-5-7-15(4-2)14-23-19(21)8-6-9-20(22)24-18-13-16-10-11-17(18)12-16/h15-18H,3-14H2,1-2H3
InChIKeyCNRTYRMHGVYABM-UHFFFAOYSA-N
MW338.49 g/mol
LogP4.65
Rot. Bonds11

About 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2-ethylhexyl) pentanedioate

5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2-ethylhexyl) pentanedioate (PubChem CID 91706992) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2-ethylhexyl) pentanedioate.

Molecular Properties

Compound Name5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2-ethylhexyl) pentanedioate
PubChem CID91706992
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2-ethylhexyl) pentanedioate
SMILESCCCCC(CC)COC(=O)CCCC(=O)OC1CC2CCC1C2
InChIInChI=1S/C20H34O4/c1-3-5-7-15(4-2)14-23-19(21)8-6-9-20(22)24-18-13-16-10-11-17(18)12-16/h15-18H,3-14H2,1-2H3
InChIKeyCNRTYRMHGVYABM-UHFFFAOYSA-N
XLogP4.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2-ethylhexyl) pentanedioate?
The IUPAC name of 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2-ethylhexyl) pentanedioate (CID 91706992) is 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2-ethylhexyl) pentanedioate.
What is the SMILES notation for 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2-ethylhexyl) pentanedioate?
The canonical SMILES for 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2-ethylhexyl) pentanedioate is CCCCC(CC)COC(=O)CCCC(=O)OC1CC2CCC1C2.
What is the InChIKey of 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2-ethylhexyl) pentanedioate?
The InChIKey is CNRTYRMHGVYABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-3-5-7-15(4-2)14-23-19(21)8-6-9-20(22)24-18-13-16-10-11-17(18)12-16/h15-18H,3-14H2,1-2H3.
What are the key properties of 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2-ethylhexyl) pentanedioate?
5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2-ethylhexyl) pentanedioate has a molecular weight of 338.49 g/mol, XLogP of 4.65, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-(2-ethylhexyl) pentanedioate is sourced from PubChem (CID 91706992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).