[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxolan-3-yl)methyl] acetate

C21H32O4 — CID 20608196

IUPAC[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxolan-3-yl)methyl] acetate
SMILESCCC1CC(CC)C2C3CC(CC3C(OC(C)=O)C3CCOC3=O)C12
InChIInChI=1S/C21H32O4/c1-4-12-8-13(5-2)19-16-9-14(18(12)19)10-17(16)20(25-11(3)22)15-6-7-24-21(15)23/h12-20H,4-10H2,1-3H3
InChIKeyQEXXVZRQFLMJCJ-UHFFFAOYSA-N
MW348.48 g/mol
LogP3.83
Rot. Bonds5

About [(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxolan-3-yl)methyl] acetate

[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxolan-3-yl)methyl] acetate (PubChem CID 20608196) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is [(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxolan-3-yl)methyl] acetate.

Molecular Properties

Compound Name[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxolan-3-yl)methyl] acetate
PubChem CID20608196
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxolan-3-yl)methyl] acetate
SMILESCCC1CC(CC)C2C3CC(CC3C(OC(C)=O)C3CCOC3=O)C12
InChIInChI=1S/C21H32O4/c1-4-12-8-13(5-2)19-16-9-14(18(12)19)10-17(16)20(25-11(3)22)15-6-7-24-21(15)23/h12-20H,4-10H2,1-3H3
InChIKeyQEXXVZRQFLMJCJ-UHFFFAOYSA-N
XLogP3.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxolan-3-yl)methyl] acetate with MolForge

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Related Compounds

[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
[(2,4-Diethylcyclopentyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate;3-[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxolan-2-one
CID 91389927
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
(Octahydro-4,7-methano-1H-indenediyl)bis(methylene) dilaurate
CID 71301397
Octanoic acid,(octahydro-4,7-methano-1H-indenediyl)bis(methylene)ester
CID 118856698
(5-Oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336314
[1-(2-Bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18684321
[1-(2-Bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate
CID 18684324
Tert-butyl 3-(2-bicyclo[2.2.1]heptanyl)-3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxypropanoate
CID 18684353
[1-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylpropanoate
CID 20587132

Frequently Asked Questions

What is the IUPAC name of [(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxolan-3-yl)methyl] acetate?
The IUPAC name of [(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxolan-3-yl)methyl] acetate (CID 20608196) is [(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxolan-3-yl)methyl] acetate.
What is the SMILES notation for [(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxolan-3-yl)methyl] acetate?
The canonical SMILES for [(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxolan-3-yl)methyl] acetate is CCC1CC(CC)C2C3CC(CC3C(OC(C)=O)C3CCOC3=O)C12.
What is the InChIKey of [(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxolan-3-yl)methyl] acetate?
The InChIKey is QEXXVZRQFLMJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-4-12-8-13(5-2)19-16-9-14(18(12)19)10-17(16)20(25-11(3)22)15-6-7-24-21(15)23/h12-20H,4-10H2,1-3H3.
What are the key properties of [(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxolan-3-yl)methyl] acetate?
[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxolan-3-yl)methyl] acetate has a molecular weight of 348.48 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxolan-3-yl)methyl] acetate is sourced from PubChem (CID 20608196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).