(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylbutanoate

C13H18O4 — CID 157355190

IUPAC(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC12CC3CC(C(=O)O1)C2C3
InChIInChI=1S/C13H18O4/c1-3-7(2)11(14)16-13-6-8-4-9(10(13)5-8)12(15)17-13/h7-10H,3-6H2,1-2H3
InChIKeyPWILLRMXPRUTMI-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.87
Rot. Bonds3

About (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylbutanoate

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylbutanoate (PubChem CID 157355190) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylbutanoate
PubChem CID157355190
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC12CC3CC(C(=O)O1)C2C3
InChIInChI=1S/C13H18O4/c1-3-7(2)11(14)16-13-6-8-4-9(10(13)5-8)12(15)17-13/h7-10H,3-6H2,1-2H3
InChIKeyPWILLRMXPRUTMI-UHFFFAOYSA-N
XLogP1.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylpentanoate
CID 163690395
1-O-tert-butyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 4-ethyl-2,2-dimethylpentanedioate
CID 58817079
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylprop-2-enoate
CID 23530364
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate
CID 159949419
(2',3'-dioxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-methylbutanoate
CID 59229057
2-(1-adamantyl)propan-2-yl 2-methylbutanoate
CID 22964827
2-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2-methylbutanoate
CID 59409263
fluoroform;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 90738806
[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2-methylbutanoate
CID 21131318
[3-(hydroxymethyl)-1-adamantyl] 2-methylbutanoate
CID 58887213
(8-methoxy-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate
CID 23518173
(3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate
CID 118546530

Frequently Asked Questions

What is the IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylbutanoate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylbutanoate (CID 157355190) is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylbutanoate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylbutanoate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylbutanoate is CCC(C)C(=O)OC12CC3CC(C(=O)O1)C2C3.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylbutanoate?
The InChIKey is PWILLRMXPRUTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-7(2)11(14)16-13-6-8-4-9(10(13)5-8)12(15)17-13/h7-10H,3-6H2,1-2H3.
What are the key properties of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylbutanoate?
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylbutanoate has a molecular weight of 238.28 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylbutanoate is sourced from PubChem (CID 157355190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).