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

C14H20O4 — CID 163690395

IUPAC(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylpentanoate
SMILESCCCC(C)C(=O)OC12CC3CC(C(=O)O1)C2C3
InChIInChI=1S/C14H20O4/c1-3-4-8(2)12(15)17-14-7-9-5-10(11(14)6-9)13(16)18-14/h8-11H,3-7H2,1-2H3
InChIKeyJSMQVZRPJXGEGB-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.27
Rot. Bonds4

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

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylpentanoate (PubChem CID 163690395) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylpentanoate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylpentanoate
PubChem CID163690395
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylpentanoate
SMILESCCCC(C)C(=O)OC12CC3CC(C(=O)O1)C2C3
InChIInChI=1S/C14H20O4/c1-3-4-8(2)12(15)17-14-7-9-5-10(11(14)6-9)13(16)18-14/h8-11H,3-7H2,1-2H3
InChIKeyJSMQVZRPJXGEGB-UHFFFAOYSA-N
XLogP2.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.27
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-methylbutanoate
CID 157355190
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
(1-ethylcyclopentyl) 2-methylpentanoate
CID 70972017
(2,5-dioxopyrrolidin-1-yl) 2-methylpentanoate
CID 11206648
1-bicyclo[2.2.1]heptanyl 2-methyloctanoate
CID 175460609
(2',3'-dioxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-methylbutanoate
CID 59229057
[6-[1,1,1,3,3,3-hexafluoropropan-2-yloxy(hydroxy)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylpentanoate
CID 162601265
2-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2-methylbutanoate
CID 59409263
2-(1-adamantyl)propan-2-yl 2-methylbutanoate
CID 22964827
(4,8-dimethyl-2-oxo-3-oxabicyclo[4.3.1]decan-8-yl) 2-amino-2-methylbutanoate
CID 134267800

Frequently Asked Questions

What is the IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylpentanoate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylpentanoate (CID 163690395) is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylpentanoate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylpentanoate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylpentanoate is CCCC(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-methylpentanoate?
The InChIKey is JSMQVZRPJXGEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-3-4-8(2)12(15)17-14-7-9-5-10(11(14)6-9)13(16)18-14/h8-11H,3-7H2,1-2H3.
What are the key properties of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylpentanoate?
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylpentanoate has a molecular weight of 252.31 g/mol, XLogP of 2.27, 4 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-methylpentanoate is sourced from PubChem (CID 163690395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).