(1-ethylcyclopentyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate

C21H34O4 — CID 20587136

IUPAC(1-ethylcyclopentyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
SMILESCCC1(OC(=O)CC(OC(C)=O)C2CC3CC2C(C)C3C)CCCC1
InChIInChI=1S/C21H34O4/c1-5-21(8-6-7-9-21)25-20(23)12-19(24-15(4)22)18-11-16-10-17(18)14(3)13(16)2/h13-14,16-19H,5-12H2,1-4H3
InChIKeyISTGWVIPHPYAEK-UHFFFAOYSA-N
MW350.50 g/mol
LogP4.50
Rot. Bonds6

About (1-ethylcyclopentyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate

(1-ethylcyclopentyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate (PubChem CID 20587136) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
PubChem CID20587136
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name(1-ethylcyclopentyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
SMILESCCC1(OC(=O)CC(OC(C)=O)C2CC3CC2C(C)C3C)CCCC1
InChIInChI=1S/C21H34O4/c1-5-21(8-6-7-9-21)25-20(23)12-19(24-15(4)22)18-11-16-10-17(18)14(3)13(16)2/h13-14,16-19H,5-12H2,1-4H3
InChIKeyISTGWVIPHPYAEK-UHFFFAOYSA-N
XLogP4.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 20587144
[1-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-1-(2-oxooxolan-3-yl)ethyl] 2,2,2-trifluoroacetate
CID 20608157
[(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate
CID 20608178
Tert-butyl 3-[5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 89667508
2,3-Dimethyl-5-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane;(3-methoxy-3-oxopropyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 90781442
3-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-5-methylhexanoate
CID 140669892
3-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-2,2-difluoro-4-methylpentanoate
CID 140669901
[1-Cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 5,6-diethylbicyclo[2.2.1]heptane-2-carboxylate
CID 144278207
Tert-butyl 3-[5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(2,2,2-trifluoroacetyl)oxypropanoate;methane
CID 157108094
3-Cyclopentyl-2,2-difluoro-3-(3-methoxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxypropanoate
CID 172480921
dipropan-2-yl (1S,4R)-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylate
CID 134922308
(Octahydro-4,7-methano-1H-inden-5-yl)methyl 2-ethylhexanoate
CID 44149086

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
The IUPAC name of (1-ethylcyclopentyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate (CID 20587136) is (1-ethylcyclopentyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate.
What is the SMILES notation for (1-ethylcyclopentyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
The canonical SMILES for (1-ethylcyclopentyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate is CCC1(OC(=O)CC(OC(C)=O)C2CC3CC2C(C)C3C)CCCC1.
What is the InChIKey of (1-ethylcyclopentyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
The InChIKey is ISTGWVIPHPYAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-5-21(8-6-7-9-21)25-20(23)12-19(24-15(4)22)18-11-16-10-17(18)14(3)13(16)2/h13-14,16-19H,5-12H2,1-4H3.
What are the key properties of (1-ethylcyclopentyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
(1-ethylcyclopentyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate has a molecular weight of 350.50 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate is sourced from PubChem (CID 20587136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).