methane;2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C22H40O3 — CID 158545262

IUPACmethane;2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESC.C.CC1CCC(C(C)(C)OC(=O)C2CC3CC2C(C)C3C)C(=O)C1
InChIInChI=1S/C20H32O3.2CH4/c1-11-6-7-17(18(21)8-11)20(4,5)23-19(22)16-10-14-9-15(16)13(3)12(14)2;;/h11-17H,6-10H2,1-5H3;2*1H4
InChIKeyHPAMJHPCGBQKQU-UHFFFAOYSA-N
MW352.56 g/mol
LogP5.51
Rot. Bonds3

About methane;2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

methane;2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 158545262) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is methane;2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethane;2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID158545262
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Namemethane;2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESC.C.CC1CCC(C(C)(C)OC(=O)C2CC3CC2C(C)C3C)C(=O)C1
InChIInChI=1S/C20H32O3.2CH4/c1-11-6-7-17(18(21)8-11)20(4,5)23-19(22)16-10-14-9-15(16)13(3)12(14)2;;/h11-17H,6-10H2,1-5H3;2*1H4
InChIKeyHPAMJHPCGBQKQU-UHFFFAOYSA-N
XLogP5.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methane;2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methane;2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 158545262) is methane;2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methane;2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methane;2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is C.C.CC1CCC(C(C)(C)OC(=O)C2CC3CC2C(C)C3C)C(=O)C1.
What is the InChIKey of methane;2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is HPAMJHPCGBQKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3.2CH4/c1-11-6-7-17(18(21)8-11)20(4,5)23-19(22)16-10-14-9-15(16)13(3)12(14)2;;/h11-17H,6-10H2,1-5H3;2*1H4.
What are the key properties of methane;2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
methane;2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 352.56 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 158545262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).