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

C14H20O4 — CID 18336357

IUPAC(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C2OC(=O)C3CC1(C)CC32
InChIInChI=1S/C14H20O4/c1-4-7(2)12(15)18-11-10-8-5-14(11,3)6-9(8)13(16)17-10/h7-11H,4-6H2,1-3H3
InChIKeyWAMPKYSDIHLXPG-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.92
Rot. Bonds3

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

(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate (PubChem CID 18336357) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
PubChem CID18336357
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C2OC(=O)C3CC1(C)CC32
InChIInChI=1S/C14H20O4/c1-4-7(2)12(15)18-11-10-8-5-14(11,3)6-9(8)13(16)17-10/h7-11H,4-6H2,1-3H3
InChIKeyWAMPKYSDIHLXPG-UHFFFAOYSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.92
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-methylbutanoate?
The IUPAC name of (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate (CID 18336357) is (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate.
What is the SMILES notation for (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?
The canonical SMILES for (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate is CCC(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-methylbutanoate?
The InChIKey is WAMPKYSDIHLXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-7(2)12(15)18-11-10-8-5-14(11,3)6-9(8)13(16)17-10/h7-11H,4-6H2,1-3H3.
What are the key properties of (1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?
(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate has a molecular weight of 252.31 g/mol, XLogP of 1.92, 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-methylbutanoate is sourced from PubChem (CID 18336357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).