7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid

C15H24O5 — CID 86216811

IUPAC7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid
SMILESCC(C)C1(C(C)C)OC2(C(=O)O)CCCC1(C(=O)O)C2
InChIInChI=1S/C15H24O5/c1-9(2)15(10(3)4)13(11(16)17)6-5-7-14(8-13,20-15)12(18)19/h9-10H,5-8H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyOKHXGQQIOURULN-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.54
Rot. Bonds4

About 7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid

7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid (PubChem CID 86216811) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is 7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid.

Molecular Properties

Compound Name7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid
PubChem CID86216811
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid
SMILESCC(C)C1(C(C)C)OC2(C(=O)O)CCCC1(C(=O)O)C2
InChIInChI=1S/C15H24O5/c1-9(2)15(10(3)4)13(11(16)17)6-5-7-14(8-13,20-15)12(18)19/h9-10H,5-8H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyOKHXGQQIOURULN-UHFFFAOYSA-N
XLogP2.54
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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,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
6-Oxabicyclo[3.2.1]octane-1,3,4,7-tetracarboxylic acid
CID 90219131
3-(2-Carboxyethyl)-3-cyclohexyl-2-methyloxirane-2-carboxylic acid
CID 132188986
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-Diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid
CID 86216813
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-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid?
The IUPAC name of 7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid (CID 86216811) is 7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid.
What is the SMILES notation for 7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid?
The canonical SMILES for 7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid is CC(C)C1(C(C)C)OC2(C(=O)O)CCCC1(C(=O)O)C2.
What is the InChIKey of 7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid?
The InChIKey is OKHXGQQIOURULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5/c1-9(2)15(10(3)4)13(11(16)17)6-5-7-14(8-13,20-15)12(18)19/h9-10H,5-8H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid?
7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid has a molecular weight of 284.35 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid is sourced from PubChem (CID 86216811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).