(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

C15H22O4 — CID 18336337

IUPAC(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C2OC(=O)C3CC1(C)CC32
InChIInChI=1S/C15H22O4/c1-5-14(2,3)13(17)19-11-10-8-6-15(11,4)7-9(8)12(16)18-10/h8-11H,5-7H2,1-4H3
InChIKeyMZHIKDQOIIOMNP-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.31
Rot. Bonds3

About (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (PubChem CID 18336337) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
PubChem CID18336337
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C2OC(=O)C3CC1(C)CC32
InChIInChI=1S/C15H22O4/c1-5-14(2,3)13(17)19-11-10-8-6-15(11,4)7-9(8)12(16)18-10/h8-11H,5-7H2,1-4H3
InChIKeyMZHIKDQOIIOMNP-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
The IUPAC name of (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (CID 18336337) is (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1C2OC(=O)C3CC1(C)CC32.
What is the InChIKey of (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
The InChIKey is MZHIKDQOIIOMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-5-14(2,3)13(17)19-11-10-8-6-15(11,4)7-9(8)12(16)18-10/h8-11H,5-7H2,1-4H3.
What are the key properties of (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?
(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate has a molecular weight of 266.34 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 18336337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).