(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate

C12H18O4 — CID 18336319

IUPAC(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CCC2CC1OC2=O
InChIInChI=1S/C12H18O4/c1-3-7(2)11(13)15-9-5-4-8-6-10(9)16-12(8)14/h7-10H,3-6H2,1-2H3
InChIKeyIFHHDIZPGVBDKW-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.67
Rot. Bonds3

About (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate

(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate (PubChem CID 18336319) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate
PubChem CID18336319
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CCC2CC1OC2=O
InChIInChI=1S/C12H18O4/c1-3-7(2)11(13)15-9-5-4-8-6-10(9)16-12(8)14/h7-10H,3-6H2,1-2H3
InChIKeyIFHHDIZPGVBDKW-UHFFFAOYSA-N
XLogP1.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate?
The IUPAC name of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate (CID 18336319) is (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate.
What is the SMILES notation for (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate?
The canonical SMILES for (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate is CCC(C)C(=O)OC1CCC2CC1OC2=O.
What is the InChIKey of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate?
The InChIKey is IFHHDIZPGVBDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-7(2)11(13)15-9-5-4-8-6-10(9)16-12(8)14/h7-10H,3-6H2,1-2H3.
What are the key properties of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate?
(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate has a molecular weight of 226.27 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate is sourced from PubChem (CID 18336319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).