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

C13H20O4 — CID 59010856

IUPAC(1-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CCC2(C)CC1OC2=O
InChIInChI=1S/C13H20O4/c1-4-8(2)11(14)16-9-5-6-13(3)7-10(9)17-12(13)15/h8-10H,4-7H2,1-3H3
InChIKeyMTBQWLOUUGZZMA-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.06
Rot. Bonds3

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

(1-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate (PubChem CID 59010856) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (1-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(1-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate
PubChem CID59010856
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(1-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CCC2(C)CC1OC2=O
InChIInChI=1S/C13H20O4/c1-4-8(2)11(14)16-9-5-6-13(3)7-10(9)17-12(13)15/h8-10H,4-7H2,1-3H3
InChIKeyMTBQWLOUUGZZMA-UHFFFAOYSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.06
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-methylbutanoate?
The IUPAC name of (1-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate (CID 59010856) is (1-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate.
What is the SMILES notation for (1-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate?
The canonical SMILES for (1-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate is CCC(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-methylbutanoate?
The InChIKey is MTBQWLOUUGZZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-8(2)11(14)16-9-5-6-13(3)7-10(9)17-12(13)15/h8-10H,4-7H2,1-3H3.
What are the key properties of (1-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate?
(1-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylbutanoate has a molecular weight of 240.30 g/mol, XLogP of 2.06, 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-methylbutanoate is sourced from PubChem (CID 59010856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).