2,2,4,6-tetramethyl-6-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid

C26H44O6 — CID 20693873

IUPAC2,2,4,6-tetramethyl-6-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)OC(C)(C)C)C(=O)OC1C2CCC(C2)C1C
InChIInChI=1S/C26H44O6/c1-10-25(8,21(29)31-19-16(2)17-11-12-18(19)13-17)15-26(9,14-24(6,7)20(27)28)22(30)32-23(3,4)5/h16-19H,10-15H2,1-9H3,(H,27,28)
InChIKeyTUPVTOJHZLLNJF-UHFFFAOYSA-N
MW452.63 g/mol
LogP5.62
Rot. Bonds9

About 2,2,4,6-tetramethyl-6-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid

2,2,4,6-tetramethyl-6-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid (PubChem CID 20693873) has the molecular formula C26H44O6 and a molecular weight of 452.63 g/mol. Its IUPAC name is 2,2,4,6-tetramethyl-6-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid.

Molecular Properties

Compound Name2,2,4,6-tetramethyl-6-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
PubChem CID20693873
Molecular FormulaC26H44O6
Molecular Weight452.63 g/mol
Exact Mass452.31
IUPAC Name2,2,4,6-tetramethyl-6-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)OC(C)(C)C)C(=O)OC1C2CCC(C2)C1C
InChIInChI=1S/C26H44O6/c1-10-25(8,21(29)31-19-16(2)17-11-12-18(19)13-17)15-26(9,14-24(6,7)20(27)28)22(30)32-23(3,4)5/h16-19H,10-15H2,1-9H3,(H,27,28)
InChIKeyTUPVTOJHZLLNJF-UHFFFAOYSA-N
XLogP5.62
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.63
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,2,4,6-tetramethyl-6-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,6-tetramethyl-6-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid?
The IUPAC name of 2,2,4,6-tetramethyl-6-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid (CID 20693873) is 2,2,4,6-tetramethyl-6-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid.
What is the SMILES notation for 2,2,4,6-tetramethyl-6-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid?
The canonical SMILES for 2,2,4,6-tetramethyl-6-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid is CCC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)OC(C)(C)C)C(=O)OC1C2CCC(C2)C1C.
What is the InChIKey of 2,2,4,6-tetramethyl-6-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid?
The InChIKey is TUPVTOJHZLLNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O6/c1-10-25(8,21(29)31-19-16(2)17-11-12-18(19)13-17)15-26(9,14-24(6,7)20(27)28)22(30)32-23(3,4)5/h16-19H,10-15H2,1-9H3,(H,27,28).
What are the key properties of 2,2,4,6-tetramethyl-6-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid?
2,2,4,6-tetramethyl-6-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid has a molecular weight of 452.63 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,6-tetramethyl-6-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid is sourced from PubChem (CID 20693873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).