(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-acetyloxy-3-(2,4-diethylcyclopentyl)propanoate

C23H38O4 — CID 21361789

IUPAC(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-acetyloxy-3-(2,4-diethylcyclopentyl)propanoate
SMILESCCC1CC(CC)C(C(CC(=O)OC2(CC)CC3CCC2C3)OC(C)=O)C1
InChIInChI=1S/C23H38O4/c1-5-16-10-18(6-2)20(12-16)21(26-15(4)24)13-22(25)27-23(7-3)14-17-8-9-19(23)11-17/h16-21H,5-14H2,1-4H3
InChIKeyLBAVHAFNPVBEMU-UHFFFAOYSA-N
MW378.55 g/mol
LogP5.28
Rot. Bonds8

About (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-acetyloxy-3-(2,4-diethylcyclopentyl)propanoate

(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-acetyloxy-3-(2,4-diethylcyclopentyl)propanoate (PubChem CID 21361789) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-acetyloxy-3-(2,4-diethylcyclopentyl)propanoate.

Molecular Properties

Compound Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-acetyloxy-3-(2,4-diethylcyclopentyl)propanoate
PubChem CID21361789
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-acetyloxy-3-(2,4-diethylcyclopentyl)propanoate
SMILESCCC1CC(CC)C(C(CC(=O)OC2(CC)CC3CCC2C3)OC(C)=O)C1
InChIInChI=1S/C23H38O4/c1-5-16-10-18(6-2)20(12-16)21(26-15(4)24)13-22(25)27-23(7-3)14-17-8-9-19(23)11-17/h16-21H,5-14H2,1-4H3
InChIKeyLBAVHAFNPVBEMU-UHFFFAOYSA-N
XLogP5.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-Difluorobutan-2-yl 3-formyloxybicyclo[2.2.1]heptane-2-carboxylate
CID 58100661
diethyl 2-[(1S,2S,4R)-2-acetyloxy-2-bicyclo[2.2.1]heptanyl]butanedioate
CID 134901928
ethyl 2-[(2S)-2-hydroxy-2-bicyclo[2.2.1]heptanyl]acetate
CID 155932652
Ethyl 2-fluoro-2-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)acetate
CID 13334114
1,3,3-Trimethylbicyclo[2.2.1]hept-2-YL stearate
CID 44144800
Malonic acid, [2-(6,6-ethylenedioxynorbornan-2-endo-yl)methyl]-, diethyl ester
CID 604471
propan-2-yl 2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate
CID 102378092
(1-Ethylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
CID 18336206
(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-hydroxypropanoate
CID 18336219
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(methoxymethoxy)propanoate
CID 18336220
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
CID 18336222

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-acetyloxy-3-(2,4-diethylcyclopentyl)propanoate?
The IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-acetyloxy-3-(2,4-diethylcyclopentyl)propanoate (CID 21361789) is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-acetyloxy-3-(2,4-diethylcyclopentyl)propanoate.
What is the SMILES notation for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-acetyloxy-3-(2,4-diethylcyclopentyl)propanoate?
The canonical SMILES for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-acetyloxy-3-(2,4-diethylcyclopentyl)propanoate is CCC1CC(CC)C(C(CC(=O)OC2(CC)CC3CCC2C3)OC(C)=O)C1.
What is the InChIKey of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-acetyloxy-3-(2,4-diethylcyclopentyl)propanoate?
The InChIKey is LBAVHAFNPVBEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O4/c1-5-16-10-18(6-2)20(12-16)21(26-15(4)24)13-22(25)27-23(7-3)14-17-8-9-19(23)11-17/h16-21H,5-14H2,1-4H3.
What are the key properties of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-acetyloxy-3-(2,4-diethylcyclopentyl)propanoate?
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-acetyloxy-3-(2,4-diethylcyclopentyl)propanoate has a molecular weight of 378.55 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-acetyloxy-3-(2,4-diethylcyclopentyl)propanoate is sourced from PubChem (CID 21361789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).