[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 5,6-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate

C26H44O4 — CID 144980557

IUPAC[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 5,6-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC1(OC(=O)COC(=O)C2CC3CC2C(C(C)(C)C)C3C(C)(C)C)CCCCC1
InChIInChI=1S/C26H44O4/c1-8-26(12-10-9-11-13-26)30-20(27)16-29-23(28)19-15-17-14-18(19)22(25(5,6)7)21(17)24(2,3)4/h17-19,21-22H,8-16H2,1-7H3
InChIKeyZXJUSFLUJDLUDW-UHFFFAOYSA-N
MW420.63 g/mol
LogP6.17
Rot. Bonds5

About [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 5,6-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate

[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 5,6-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 144980557) has the molecular formula C26H44O4 and a molecular weight of 420.63 g/mol. Its IUPAC name is [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 5,6-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 5,6-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID144980557
Molecular FormulaC26H44O4
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Name[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 5,6-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC1(OC(=O)COC(=O)C2CC3CC2C(C(C)(C)C)C3C(C)(C)C)CCCCC1
InChIInChI=1S/C26H44O4/c1-8-26(12-10-9-11-13-26)30-20(27)16-29-23(28)19-15-17-14-18(19)22(25(5,6)7)21(17)24(2,3)4/h17-19,21-22H,8-16H2,1-7H3
InChIKeyZXJUSFLUJDLUDW-UHFFFAOYSA-N
XLogP6.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.63
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 5,6-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

[2-(3-cyclohexylpentan-3-yloxy)-2-oxoethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[3-(1-ethylcyclopentyl)oxy-3-oxopropyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 157416066
[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 3,3-difluoro-2,2-dimethylpropanoate
CID 58391814
(1-methylcyclohexyl) 5,6-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate
CID 170113958
(1-ethylcyclopentyl) 9-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 90329150
(1-ethylcyclooctyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172737418
[2-(1-methylcyclohexyl)oxy-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172846129
tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-ethylcyclopentyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate
CID 91021133
(1-ethylcyclopentyl) 6-iodo-5-methyliodanuidylbicyclo[2.2.1]heptane-2-carboxylate
CID 147785257
[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59814224
bis(1-ethylcyclohexyl) cyclohexane-1,2-dicarboxylate
CID 67386872
[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxyadamantane-1-carboxylate
CID 89027582
(1-ethylcyclopentyl) pentanoate
CID 123172403

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 5,6-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 5,6-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate (CID 144980557) is [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 5,6-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 5,6-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 5,6-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate is CCC1(OC(=O)COC(=O)C2CC3CC2C(C(C)(C)C)C3C(C)(C)C)CCCCC1.
What is the InChIKey of [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 5,6-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ZXJUSFLUJDLUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O4/c1-8-26(12-10-9-11-13-26)30-20(27)16-29-23(28)19-15-17-14-18(19)22(25(5,6)7)21(17)24(2,3)4/h17-19,21-22H,8-16H2,1-7H3.
What are the key properties of [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 5,6-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate?
[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 5,6-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 420.63 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 5,6-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 144980557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).