(7-methyl-6-oxo-3-bicyclo[3.3.1]nonanyl) 2,2-dimethylpropanoate

C15H24O3 — CID 163764792

IUPAC(7-methyl-6-oxo-3-bicyclo[3.3.1]nonanyl) 2,2-dimethylpropanoate
SMILESCC1CC2CC(OC(=O)C(C)(C)C)CC(C2)C1=O
InChIInChI=1S/C15H24O3/c1-9-5-10-6-11(13(9)16)8-12(7-10)18-14(17)15(2,3)4/h9-12H,5-8H2,1-4H3
InChIKeyMBHXPYGHKQHRJX-UHFFFAOYSA-N
MW252.35 g/mol
LogP2.97
Rot. Bonds1

About (7-methyl-6-oxo-3-bicyclo[3.3.1]nonanyl) 2,2-dimethylpropanoate

(7-methyl-6-oxo-3-bicyclo[3.3.1]nonanyl) 2,2-dimethylpropanoate (PubChem CID 163764792) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (7-methyl-6-oxo-3-bicyclo[3.3.1]nonanyl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(7-methyl-6-oxo-3-bicyclo[3.3.1]nonanyl) 2,2-dimethylpropanoate
PubChem CID163764792
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(7-methyl-6-oxo-3-bicyclo[3.3.1]nonanyl) 2,2-dimethylpropanoate
SMILESCC1CC2CC(OC(=O)C(C)(C)C)CC(C2)C1=O
InChIInChI=1S/C15H24O3/c1-9-5-10-6-11(13(9)16)8-12(7-10)18-14(17)15(2,3)4/h9-12H,5-8H2,1-4H3
InChIKeyMBHXPYGHKQHRJX-UHFFFAOYSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-6-oxo-3-bicyclo[3.3.1]nonanyl) 2,2-dimethylpropanoate?
The IUPAC name of (7-methyl-6-oxo-3-bicyclo[3.3.1]nonanyl) 2,2-dimethylpropanoate (CID 163764792) is (7-methyl-6-oxo-3-bicyclo[3.3.1]nonanyl) 2,2-dimethylpropanoate.
What is the SMILES notation for (7-methyl-6-oxo-3-bicyclo[3.3.1]nonanyl) 2,2-dimethylpropanoate?
The canonical SMILES for (7-methyl-6-oxo-3-bicyclo[3.3.1]nonanyl) 2,2-dimethylpropanoate is CC1CC2CC(OC(=O)C(C)(C)C)CC(C2)C1=O.
What is the InChIKey of (7-methyl-6-oxo-3-bicyclo[3.3.1]nonanyl) 2,2-dimethylpropanoate?
The InChIKey is MBHXPYGHKQHRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-9-5-10-6-11(13(9)16)8-12(7-10)18-14(17)15(2,3)4/h9-12H,5-8H2,1-4H3.
What are the key properties of (7-methyl-6-oxo-3-bicyclo[3.3.1]nonanyl) 2,2-dimethylpropanoate?
(7-methyl-6-oxo-3-bicyclo[3.3.1]nonanyl) 2,2-dimethylpropanoate has a molecular weight of 252.35 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-6-oxo-3-bicyclo[3.3.1]nonanyl) 2,2-dimethylpropanoate is sourced from PubChem (CID 163764792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).