(4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate

C15H24O4 — CID 59653727

IUPAC(4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C2CCC1OC(=O)C(C)C2
InChIInChI=1S/C15H24O4/c1-5-15(3,4)14(17)19-12-10-6-7-11(12)18-13(16)9(2)8-10/h9-12H,5-8H2,1-4H3
InChIKeyBPHBCYNEAXTBNP-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.70
Rot. Bonds3

About (4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate

(4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate (PubChem CID 59653727) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate
PubChem CID59653727
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C2CCC1OC(=O)C(C)C2
InChIInChI=1S/C15H24O4/c1-5-15(3,4)14(17)19-12-10-6-7-11(12)18-13(16)9(2)8-10/h9-12H,5-8H2,1-4H3
InChIKeyBPHBCYNEAXTBNP-UHFFFAOYSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate?
The IUPAC name of (4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate (CID 59653727) is (4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1C2CCC1OC(=O)C(C)C2.
What is the InChIKey of (4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate?
The InChIKey is BPHBCYNEAXTBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-5-15(3,4)14(17)19-12-10-6-7-11(12)18-13(16)9(2)8-10/h9-12H,5-8H2,1-4H3.
What are the key properties of (4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate?
(4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate has a molecular weight of 268.35 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 59653727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).