(1-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate

C14H22O4 — CID 59010831

IUPAC(1-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCC2(C)CC1OC2=O
InChIInChI=1S/C14H22O4/c1-5-13(2,3)11(15)17-9-6-7-14(4)8-10(9)18-12(14)16/h9-10H,5-8H2,1-4H3
InChIKeyLFGAVBVREACYOG-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.45
Rot. Bonds3

About (1-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate

(1-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate (PubChem CID 59010831) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (1-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(1-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate
PubChem CID59010831
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(1-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCC2(C)CC1OC2=O
InChIInChI=1S/C14H22O4/c1-5-13(2,3)11(15)17-9-6-7-14(4)8-10(9)18-12(14)16/h9-10H,5-8H2,1-4H3
InChIKeyLFGAVBVREACYOG-UHFFFAOYSA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate?
The IUPAC name of (1-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate (CID 59010831) is (1-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (1-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (1-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CCC2(C)CC1OC2=O.
What is the InChIKey of (1-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate?
The InChIKey is LFGAVBVREACYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-5-13(2,3)11(15)17-9-6-7-14(4)8-10(9)18-12(14)16/h9-10H,5-8H2,1-4H3.
What are the key properties of (1-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate?
(1-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate has a molecular weight of 254.33 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 59010831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).