6-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2,3,5-tricarboxylic acid

C16H22O8 — CID 90106539

IUPAC6-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2,3,5-tricarboxylic acid
SMILESCC(C)(C)OC(=O)C1C2CCC(C(C(=O)O)C2C(=O)O)C1C(=O)O
InChIInChI=1S/C16H22O8/c1-16(2,3)24-15(23)11-7-5-4-6(10(11)14(21)22)8(12(17)18)9(7)13(19)20/h6-11H,4-5H2,1-3H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeySBRODQZWILZYFQ-UHFFFAOYSA-N
MW342.34 g/mol
LogP1.09
Rot. Bonds4

About 6-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2,3,5-tricarboxylic acid

6-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2,3,5-tricarboxylic acid (PubChem CID 90106539) has the molecular formula C16H22O8 and a molecular weight of 342.34 g/mol. Its IUPAC name is 6-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2,3,5-tricarboxylic acid.

Molecular Properties

Compound Name6-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2,3,5-tricarboxylic acid
PubChem CID90106539
Molecular FormulaC16H22O8
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Name6-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2,3,5-tricarboxylic acid
SMILESCC(C)(C)OC(=O)C1C2CCC(C(C(=O)O)C2C(=O)O)C1C(=O)O
InChIInChI=1S/C16H22O8/c1-16(2,3)24-15(23)11-7-5-4-6(10(11)14(21)22)8(12(17)18)9(7)13(19)20/h6-11H,4-5H2,1-3H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeySBRODQZWILZYFQ-UHFFFAOYSA-N
XLogP1.09
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2,3,5-tricarboxylic acid?
The IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2,3,5-tricarboxylic acid (CID 90106539) is 6-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2,3,5-tricarboxylic acid.
What is the SMILES notation for 6-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2,3,5-tricarboxylic acid?
The canonical SMILES for 6-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2,3,5-tricarboxylic acid is CC(C)(C)OC(=O)C1C2CCC(C(C(=O)O)C2C(=O)O)C1C(=O)O.
What is the InChIKey of 6-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2,3,5-tricarboxylic acid?
The InChIKey is SBRODQZWILZYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O8/c1-16(2,3)24-15(23)11-7-5-4-6(10(11)14(21)22)8(12(17)18)9(7)13(19)20/h6-11H,4-5H2,1-3H3,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 6-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2,3,5-tricarboxylic acid?
6-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2,3,5-tricarboxylic acid has a molecular weight of 342.34 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2,3,5-tricarboxylic acid is sourced from PubChem (CID 90106539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).