methane;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C17H32O4 — CID 161339427

IUPACmethane;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESC.C.C.CC1C2CC(C(=O)OC3CCOC3=O)C(C2)C1C
InChIInChI=1S/C14H20O4.3CH4/c1-7-8(2)10-5-9(7)6-11(10)13(15)18-12-3-4-17-14(12)16;;;/h7-12H,3-6H2,1-2H3;3*1H4
InChIKeyVMLVNCPCVGEYHF-UHFFFAOYSA-N
MW300.44 g/mol
LogP3.68
Rot. Bonds2

About methane;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

methane;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 161339427) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is methane;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethane;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID161339427
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Namemethane;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESC.C.C.CC1C2CC(C(=O)OC3CCOC3=O)C(C2)C1C
InChIInChI=1S/C14H20O4.3CH4/c1-7-8(2)10-5-9(7)6-11(10)13(15)18-12-3-4-17-14(12)16;;;/h7-12H,3-6H2,1-2H3;3*1H4
InChIKeyVMLVNCPCVGEYHF-UHFFFAOYSA-N
XLogP3.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methane;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methane;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 161339427) is methane;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methane;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methane;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is C.C.C.CC1C2CC(C(=O)OC3CCOC3=O)C(C2)C1C.
What is the InChIKey of methane;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is VMLVNCPCVGEYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4.3CH4/c1-7-8(2)10-5-9(7)6-11(10)13(15)18-12-3-4-17-14(12)16;;;/h7-12H,3-6H2,1-2H3;3*1H4.
What are the key properties of methane;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
methane;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 300.44 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 161339427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).