2-(3,3-dimethyl-2-oxobutoxy)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one

C15H22O4 — CID 163807294

IUPAC2-(3,3-dimethyl-2-oxobutoxy)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCC(C)(C)C(=O)COC1C2OC(=O)C3CC1(C)CC32
InChIInChI=1S/C15H22O4/c1-14(2,3)10(16)7-18-12-11-8-5-15(12,4)6-9(8)13(17)19-11/h8-9,11-12H,5-7H2,1-4H3
InChIKeyNKCUWVKVKWRLEH-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.96
Rot. Bonds3

About 2-(3,3-dimethyl-2-oxobutoxy)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one

2-(3,3-dimethyl-2-oxobutoxy)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 163807294) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2-oxobutoxy)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name2-(3,3-dimethyl-2-oxobutoxy)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID163807294
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name2-(3,3-dimethyl-2-oxobutoxy)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCC(C)(C)C(=O)COC1C2OC(=O)C3CC1(C)CC32
InChIInChI=1S/C15H22O4/c1-14(2,3)10(16)7-18-12-11-8-5-15(12,4)6-9(8)13(17)19-11/h8-9,11-12H,5-7H2,1-4H3
InChIKeyNKCUWVKVKWRLEH-UHFFFAOYSA-N
XLogP1.96
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 ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2-oxobutoxy)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of 2-(3,3-dimethyl-2-oxobutoxy)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 163807294) is 2-(3,3-dimethyl-2-oxobutoxy)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for 2-(3,3-dimethyl-2-oxobutoxy)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for 2-(3,3-dimethyl-2-oxobutoxy)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one is CC(C)(C)C(=O)COC1C2OC(=O)C3CC1(C)CC32.
What is the InChIKey of 2-(3,3-dimethyl-2-oxobutoxy)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is NKCUWVKVKWRLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-14(2,3)10(16)7-18-12-11-8-5-15(12,4)6-9(8)13(17)19-11/h8-9,11-12H,5-7H2,1-4H3.
What are the key properties of 2-(3,3-dimethyl-2-oxobutoxy)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
2-(3,3-dimethyl-2-oxobutoxy)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 266.34 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2-oxobutoxy)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 163807294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).