[2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate

C22H34O4 — CID 20608201

IUPAC[2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate
SMILESCCC1CC(CC)C2C3CC(CC3CC(OC(C)=O)C3CCOC3=O)C12
InChIInChI=1S/C22H34O4/c1-4-13-8-14(5-2)21-18-10-16(20(13)21)9-15(18)11-19(26-12(3)23)17-6-7-25-22(17)24/h13-21H,4-11H2,1-3H3
InChIKeyFOFPRRKCLHAVRC-UHFFFAOYSA-N
MW362.51 g/mol
LogP4.22
Rot. Bonds6

About [2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate

[2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate (PubChem CID 20608201) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate.

Molecular Properties

Compound Name[2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate
PubChem CID20608201
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate
SMILESCCC1CC(CC)C2C3CC(CC3CC(OC(C)=O)C3CCOC3=O)C12
InChIInChI=1S/C22H34O4/c1-4-13-8-14(5-2)21-18-10-16(20(13)21)9-15(18)11-19(26-12(3)23)17-6-7-25-22(17)24/h13-21H,4-11H2,1-3H3
InChIKeyFOFPRRKCLHAVRC-UHFFFAOYSA-N
XLogP4.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate?
The IUPAC name of [2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate (CID 20608201) is [2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate.
What is the SMILES notation for [2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate?
The canonical SMILES for [2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate is CCC1CC(CC)C2C3CC(CC3CC(OC(C)=O)C3CCOC3=O)C12.
What is the InChIKey of [2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate?
The InChIKey is FOFPRRKCLHAVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-4-13-8-14(5-2)21-18-10-16(20(13)21)9-15(18)11-19(26-12(3)23)17-6-7-25-22(17)24/h13-21H,4-11H2,1-3H3.
What are the key properties of [2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate?
[2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate has a molecular weight of 362.51 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-(2-oxooxolan-3-yl)ethyl] acetate is sourced from PubChem (CID 20608201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).