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

C20H32O3 — CID 18336256

IUPAC2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1CCC(C(C)(C)OC(=O)C2CC3CC2C(C)C3C)C(=O)C1
InChIInChI=1S/C20H32O3/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
InChIKeyTXBFHLWSOGFHCC-UHFFFAOYSA-N
MW320.47 g/mol
LogP4.24
Rot. Bonds3

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

2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 18336256) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID18336256
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1CCC(C(C)(C)OC(=O)C2CC3CC2C(C)C3C)C(=O)C1
InChIInChI=1S/C20H32O3/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
InChIKeyTXBFHLWSOGFHCC-UHFFFAOYSA-N
XLogP4.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 18336256) is 2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1CCC(C(C)(C)OC(=O)C2CC3CC2C(C)C3C)C(=O)C1.
What is the InChIKey of 2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is TXBFHLWSOGFHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/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.
What are the key properties of 2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 320.47 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 18336256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).