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

C16H26O3 — CID 18336242

IUPAC(2-methyl-4-oxopentan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(=O)CC(C)(C)OC(=O)C1CC2CC1C(C)C2C
InChIInChI=1S/C16H26O3/c1-9(17)8-16(4,5)19-15(18)14-7-12-6-13(14)11(3)10(12)2/h10-14H,6-8H2,1-5H3
InChIKeyOPFQUUVTUUKLGW-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.22
Rot. Bonds4

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

(2-methyl-4-oxopentan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 18336242) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (2-methyl-4-oxopentan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(2-methyl-4-oxopentan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID18336242
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(2-methyl-4-oxopentan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(=O)CC(C)(C)OC(=O)C1CC2CC1C(C)C2C
InChIInChI=1S/C16H26O3/c1-9(17)8-16(4,5)19-15(18)14-7-12-6-13(14)11(3)10(12)2/h10-14H,6-8H2,1-5H3
InChIKeyOPFQUUVTUUKLGW-UHFFFAOYSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-oxopentan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (2-methyl-4-oxopentan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 18336242) is (2-methyl-4-oxopentan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (2-methyl-4-oxopentan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (2-methyl-4-oxopentan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC(=O)CC(C)(C)OC(=O)C1CC2CC1C(C)C2C.
What is the InChIKey of (2-methyl-4-oxopentan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is OPFQUUVTUUKLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-9(17)8-16(4,5)19-15(18)14-7-12-6-13(14)11(3)10(12)2/h10-14H,6-8H2,1-5H3.
What are the key properties of (2-methyl-4-oxopentan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
(2-methyl-4-oxopentan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 266.38 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-oxopentan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 18336242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).