(4,4-dimethyl-2-oxooxolan-3-yl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate

C21H32O4 — CID 54545857

IUPAC(4,4-dimethyl-2-oxooxolan-3-yl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCCC1CC(CC)C2C3CC(CC3C(=O)OC3C(=O)OCC3(C)C)C12
InChIInChI=1S/C21H32O4/c1-5-11-7-12(6-2)17-14-8-13(16(11)17)9-15(14)19(22)25-18-20(23)24-10-21(18,3)4/h11-18H,5-10H2,1-4H3
InChIKeyZGLWEXXUMLOGAZ-UHFFFAOYSA-N
MW348.48 g/mol
LogP3.83
Rot. Bonds4

About (4,4-dimethyl-2-oxooxolan-3-yl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate

(4,4-dimethyl-2-oxooxolan-3-yl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate (PubChem CID 54545857) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (4,4-dimethyl-2-oxooxolan-3-yl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate.

Molecular Properties

Compound Name(4,4-dimethyl-2-oxooxolan-3-yl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate
PubChem CID54545857
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(4,4-dimethyl-2-oxooxolan-3-yl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCCC1CC(CC)C2C3CC(CC3C(=O)OC3C(=O)OCC3(C)C)C12
InChIInChI=1S/C21H32O4/c1-5-11-7-12(6-2)17-14-8-13(16(11)17)9-15(14)19(22)25-18-20(23)24-10-21(18,3)4/h11-18H,5-10H2,1-4H3
InChIKeyZGLWEXXUMLOGAZ-UHFFFAOYSA-N
XLogP3.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-2-oxooxolan-3-yl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate?
The IUPAC name of (4,4-dimethyl-2-oxooxolan-3-yl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate (CID 54545857) is (4,4-dimethyl-2-oxooxolan-3-yl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate.
What is the SMILES notation for (4,4-dimethyl-2-oxooxolan-3-yl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate?
The canonical SMILES for (4,4-dimethyl-2-oxooxolan-3-yl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate is CCC1CC(CC)C2C3CC(CC3C(=O)OC3C(=O)OCC3(C)C)C12.
What is the InChIKey of (4,4-dimethyl-2-oxooxolan-3-yl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate?
The InChIKey is ZGLWEXXUMLOGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-5-11-7-12(6-2)17-14-8-13(16(11)17)9-15(14)19(22)25-18-20(23)24-10-21(18,3)4/h11-18H,5-10H2,1-4H3.
What are the key properties of (4,4-dimethyl-2-oxooxolan-3-yl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate?
(4,4-dimethyl-2-oxooxolan-3-yl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate has a molecular weight of 348.48 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-2-oxooxolan-3-yl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate is sourced from PubChem (CID 54545857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).