7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid

C13H20O5 — CID 86216813

IUPAC7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid
SMILESCCC1(CC)OC2(C(=O)O)CCCC1(C(=O)O)C2
InChIInChI=1S/C13H20O5/c1-3-13(4-2)11(9(14)15)6-5-7-12(8-11,18-13)10(16)17/h3-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyUGRGLUZEAZNLAT-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.04
Rot. Bonds4

About 7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid

7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid (PubChem CID 86216813) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is 7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid.

Molecular Properties

Compound Name7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid
PubChem CID86216813
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid
SMILESCCC1(CC)OC2(C(=O)O)CCCC1(C(=O)O)C2
InChIInChI=1S/C13H20O5/c1-3-13(4-2)11(9(14)15)6-5-7-12(8-11,18-13)10(16)17/h3-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyUGRGLUZEAZNLAT-UHFFFAOYSA-N
XLogP2.04
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4R*, 5R*, 7S*)-4-ethyl-4,7-dihidroxy-7-hydroxymethyl-2-oxa-spiro[4.5]decan-1-one
CID 11658796
5-(Hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclopentane]-1-carboxylic acid
CID 91440954
(1R,5R)-7,7-dicyclopropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate
CID 139040009
(1R,5R)-7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate
CID 139040011
(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1-carboxylic acid
CID 139120347
(1R,5R,7R)-7-ethyl-5-(hydroxymethyl)-7-methyl-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 139120350
2,3,4,5-Tetrakis(2-acetyloxy-2-oxoethyl)oxolane-2,3,4,5-tetracarboxylic acid
CID 87285781
3,4-Dimethyl-7-oxabicyclo[2.2.1]heptane-1,3-dicarboxylic acid
CID 169721013
7,7-Dipropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid
CID 86216809
7,7-Di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid
CID 86216811
7,7-Dicyclopropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid
CID 86216816
7,7-Dimethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid
CID 86216817

Frequently Asked Questions

What is the IUPAC name of 7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid?
The IUPAC name of 7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid (CID 86216813) is 7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid.
What is the SMILES notation for 7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid?
The canonical SMILES for 7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid is CCC1(CC)OC2(C(=O)O)CCCC1(C(=O)O)C2.
What is the InChIKey of 7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid?
The InChIKey is UGRGLUZEAZNLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-3-13(4-2)11(9(14)15)6-5-7-12(8-11,18-13)10(16)17/h3-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid?
7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid is sourced from PubChem (CID 86216813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).