(1-ethylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate

C28H46O5 — CID 20771722

IUPAC(1-ethylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate
SMILESCCC1OC(CC)C2C3CC(CC3C(CC(=O)OC3(CC)CCCC3)OC3CCCCO3)C12
InChIInChI=1S/C28H46O5/c1-4-21-26-18-15-19(20(16-18)27(26)22(5-2)31-21)23(32-25-11-7-10-14-30-25)17-24(29)33-28(6-3)12-8-9-13-28/h18-23,25-27H,4-17H2,1-3H3
InChIKeyGGOIJDSBMFFQDJ-UHFFFAOYSA-N
MW462.67 g/mol
LogP6.03
Rot. Bonds9

About (1-ethylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate

(1-ethylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate (PubChem CID 20771722) has the molecular formula C28H46O5 and a molecular weight of 462.67 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate
PubChem CID20771722
Molecular FormulaC28H46O5
Molecular Weight462.67 g/mol
Exact Mass462.33
IUPAC Name(1-ethylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate
SMILESCCC1OC(CC)C2C3CC(CC3C(CC(=O)OC3(CC)CCCC3)OC3CCCCO3)C12
InChIInChI=1S/C28H46O5/c1-4-21-26-18-15-19(20(16-18)27(26)22(5-2)31-21)23(32-25-11-7-10-14-30-25)17-24(29)33-28(6-3)12-8-9-13-28/h18-23,25-27H,4-17H2,1-3H3
InChIKeyGGOIJDSBMFFQDJ-UHFFFAOYSA-N
XLogP6.03
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.67
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(1-ethoxyethoxy)propanoate
CID 18336217
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate
CID 18336221
Tert-butyl [(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxolan-3-yl)methyl] carbonate
CID 20608187
[(3,5-Diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxan-3-yl)methyl] acetate
CID 20608194
Tert-butyl [(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxolan-3-yl)methyl] carbonate
CID 20608197
Oxan-2-yl 3-methyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate
CID 20622003
(1-Propan-2-ylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate
CID 20771719
(1-Ethylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxypropanoate
CID 20771721
(1-Ethylcyclopentyl) 3-acetyloxy-3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
CID 20771723
3-(6-Ethoxy-3-methyloxan-2-yl)-4-[4-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-oxobutan-2-yl]oxolane-2,5-dione
CID 20783106
(1-Ethylcyclopentyl) 3-(2,4-diethylcyclopentyl)-3-(oxan-2-yloxy)propanoate
CID 21351452
(1-Ethylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate
CID 21351538

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate?
The IUPAC name of (1-ethylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate (CID 20771722) is (1-ethylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate.
What is the SMILES notation for (1-ethylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate?
The canonical SMILES for (1-ethylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate is CCC1OC(CC)C2C3CC(CC3C(CC(=O)OC3(CC)CCCC3)OC3CCCCO3)C12.
What is the InChIKey of (1-ethylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate?
The InChIKey is GGOIJDSBMFFQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O5/c1-4-21-26-18-15-19(20(16-18)27(26)22(5-2)31-21)23(32-25-11-7-10-14-30-25)17-24(29)33-28(6-3)12-8-9-13-28/h18-23,25-27H,4-17H2,1-3H3.
What are the key properties of (1-ethylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate?
(1-ethylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate has a molecular weight of 462.67 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate is sourced from PubChem (CID 20771722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).