3,5-diethyl-9-(methoxymethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid

C16H26O4 — CID 20771726

IUPAC3,5-diethyl-9-(methoxymethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid
SMILESCCC1OC(CC)C2C3CC(C(COC)C3C(=O)O)C12
InChIInChI=1S/C16H26O4/c1-4-11-14-8-6-9(15(14)12(5-2)20-11)13(16(17)18)10(8)7-19-3/h8-15H,4-7H2,1-3H3,(H,17,18)
InChIKeyARPNFEYCIUWQOE-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.42
Rot. Bonds5

About 3,5-diethyl-9-(methoxymethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid

3,5-diethyl-9-(methoxymethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid (PubChem CID 20771726) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 3,5-diethyl-9-(methoxymethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid.

Molecular Properties

Compound Name3,5-diethyl-9-(methoxymethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid
PubChem CID20771726
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name3,5-diethyl-9-(methoxymethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid
SMILESCCC1OC(CC)C2C3CC(C(COC)C3C(=O)O)C12
InChIInChI=1S/C16H26O4/c1-4-11-14-8-6-9(15(14)12(5-2)20-11)13(16(17)18)10(8)7-19-3/h8-15H,4-7H2,1-3H3,(H,17,18)
InChIKeyARPNFEYCIUWQOE-UHFFFAOYSA-N
XLogP2.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-Dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) acetate
CID 14576424
3-Methoxycarbonyl-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18719535
3-[6-(1-Hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
CID 20692402
(5-Oxooxolan-2-yl)methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20736081
(3-Oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate
CID 20739290
(1-Propan-2-ylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxybutanoate
CID 20771719
2-(3,5-Diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoic acid
CID 20771720
(1-Ethylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-hydroxypropanoate
CID 20771721
(1-Ethylcyclopentyl) 3,5-diethyl-8-methyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 20771725
(1-Ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 20771727
Bis(1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
CID 20771729
8-O-(1-ethylcyclopentyl) 9-O-methyl 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
CID 20771730

Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-9-(methoxymethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid?
The IUPAC name of 3,5-diethyl-9-(methoxymethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid (CID 20771726) is 3,5-diethyl-9-(methoxymethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid.
What is the SMILES notation for 3,5-diethyl-9-(methoxymethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid?
The canonical SMILES for 3,5-diethyl-9-(methoxymethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid is CCC1OC(CC)C2C3CC(C(COC)C3C(=O)O)C12.
What is the InChIKey of 3,5-diethyl-9-(methoxymethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid?
The InChIKey is ARPNFEYCIUWQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-4-11-14-8-6-9(15(14)12(5-2)20-11)13(16(17)18)10(8)7-19-3/h8-15H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 3,5-diethyl-9-(methoxymethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid?
3,5-diethyl-9-(methoxymethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid has a molecular weight of 282.38 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-9-(methoxymethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid is sourced from PubChem (CID 20771726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).