[3-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-1-adamantyl] 2-methylpropanoate

C23H36O5 — CID 159745081

IUPAC[3-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-1-adamantyl] 2-methylpropanoate
SMILESCCC1(OC(=O)COC23CC4CC(C2)CC(OC(=O)C(C)C)(C4)C3)CCCC1
InChIInChI=1S/C23H36O5/c1-4-21(7-5-6-8-21)27-19(24)14-26-22-10-17-9-18(11-22)13-23(12-17,15-22)28-20(25)16(2)3/h16-18H,4-15H2,1-3H3
InChIKeyNBNCKCSQXHMRQT-UHFFFAOYSA-N
MW392.54 g/mol
LogP4.56
Rot. Bonds7

About [3-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-1-adamantyl] 2-methylpropanoate

[3-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-1-adamantyl] 2-methylpropanoate (PubChem CID 159745081) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is [3-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-1-adamantyl] 2-methylpropanoate.

Molecular Properties

Compound Name[3-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-1-adamantyl] 2-methylpropanoate
PubChem CID159745081
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name[3-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-1-adamantyl] 2-methylpropanoate
SMILESCCC1(OC(=O)COC23CC4CC(C2)CC(OC(=O)C(C)C)(C4)C3)CCCC1
InChIInChI=1S/C23H36O5/c1-4-21(7-5-6-8-21)27-19(24)14-26-22-10-17-9-18(11-22)13-23(12-17,15-22)28-20(25)16(2)3/h16-18H,4-15H2,1-3H3
InChIKeyNBNCKCSQXHMRQT-UHFFFAOYSA-N
XLogP4.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6-phenoxyoxan-2-yl)methyl 3-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]adamantane-1-carboxylate
CID 140651079
(3,5-dihydroxy-1-adamantyl) 2-methylpropanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-methylpropanoate
CID 159850949
2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate
CID 154598364
2,2-difluoropropyl 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate
CID 58264790
[3-(hydroxymethyl)-1-adamantyl] 2-methylbutanoate
CID 58887213
[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylpropanoate
CID 66819764
[3,5-dihydroxy-7-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate;[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5,7-dihydroxy-1-adamantyl] 2,2-difluoropropanoate;[3-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-5-hydroxy-1-adamantyl] 2,2-difluoropropanoate;[3-hydroxy-5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;tetrakis(triphenylsulfanium)
CID 158296279
[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 3,3-difluoro-2,2-dimethylpropanoate
CID 58391814
[3-(2-bromoacetyl)oxy-1-adamantyl] 2-bromoacetate
CID 122387076
[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate
CID 58264812
(1-ethylcyclopentyl) 2-methylpentanoate
CID 70972017
[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22978988

Frequently Asked Questions

What is the IUPAC name of [3-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-1-adamantyl] 2-methylpropanoate?
The IUPAC name of [3-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-1-adamantyl] 2-methylpropanoate (CID 159745081) is [3-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-1-adamantyl] 2-methylpropanoate.
What is the SMILES notation for [3-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-1-adamantyl] 2-methylpropanoate?
The canonical SMILES for [3-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-1-adamantyl] 2-methylpropanoate is CCC1(OC(=O)COC23CC4CC(C2)CC(OC(=O)C(C)C)(C4)C3)CCCC1.
What is the InChIKey of [3-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-1-adamantyl] 2-methylpropanoate?
The InChIKey is NBNCKCSQXHMRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O5/c1-4-21(7-5-6-8-21)27-19(24)14-26-22-10-17-9-18(11-22)13-23(12-17,15-22)28-20(25)16(2)3/h16-18H,4-15H2,1-3H3.
What are the key properties of [3-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-1-adamantyl] 2-methylpropanoate?
[3-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-1-adamantyl] 2-methylpropanoate has a molecular weight of 392.54 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-1-adamantyl] 2-methylpropanoate is sourced from PubChem (CID 159745081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).