6-(5-cyano-3,3,6-trimethylheptan-2-yl)-2-(2,2-dimethylpropyl)-3,3,4,4-tetramethylheptanedioic acid

C27H49NO4 — CID 137496400

IUPAC6-(5-cyano-3,3,6-trimethylheptan-2-yl)-2-(2,2-dimethylpropyl)-3,3,4,4-tetramethylheptanedioic acid
SMILESCC(C)C(C#N)CC(C)(C)C(C)C(CC(C)(C)C(C)(C)C(CC(C)(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C27H49NO4/c1-17(2)19(16-28)13-25(7,8)18(3)20(22(29)30)14-26(9,10)27(11,12)21(23(31)32)15-24(4,5)6/h17-21H,13-15H2,1-12H3,(H,29,30)(H,31,32)
InChIKeyLTWACFKREHVCJM-UHFFFAOYSA-N
MW451.69 g/mol
LogP7.11
Rot. Bonds12

About 6-(5-cyano-3,3,6-trimethylheptan-2-yl)-2-(2,2-dimethylpropyl)-3,3,4,4-tetramethylheptanedioic acid

6-(5-cyano-3,3,6-trimethylheptan-2-yl)-2-(2,2-dimethylpropyl)-3,3,4,4-tetramethylheptanedioic acid (PubChem CID 137496400) has the molecular formula C27H49NO4 and a molecular weight of 451.69 g/mol. Its IUPAC name is 6-(5-cyano-3,3,6-trimethylheptan-2-yl)-2-(2,2-dimethylpropyl)-3,3,4,4-tetramethylheptanedioic acid.

Molecular Properties

Compound Name6-(5-cyano-3,3,6-trimethylheptan-2-yl)-2-(2,2-dimethylpropyl)-3,3,4,4-tetramethylheptanedioic acid
PubChem CID137496400
Molecular FormulaC27H49NO4
Molecular Weight451.69 g/mol
Exact Mass451.37
IUPAC Name6-(5-cyano-3,3,6-trimethylheptan-2-yl)-2-(2,2-dimethylpropyl)-3,3,4,4-tetramethylheptanedioic acid
SMILESCC(C)C(C#N)CC(C)(C)C(C)C(CC(C)(C)C(C)(C)C(CC(C)(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C27H49NO4/c1-17(2)19(16-28)13-25(7,8)18(3)20(22(29)30)14-26(9,10)27(11,12)21(23(31)32)15-24(4,5)6/h17-21H,13-15H2,1-12H3,(H,29,30)(H,31,32)
InChIKeyLTWACFKREHVCJM-UHFFFAOYSA-N
XLogP7.11
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.69
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(5-cyano-3,3,6-trimethylheptan-2-yl)-2-(2,2-dimethylpropyl)-3,3,4,4-tetramethylheptanedioic acid?
The IUPAC name of 6-(5-cyano-3,3,6-trimethylheptan-2-yl)-2-(2,2-dimethylpropyl)-3,3,4,4-tetramethylheptanedioic acid (CID 137496400) is 6-(5-cyano-3,3,6-trimethylheptan-2-yl)-2-(2,2-dimethylpropyl)-3,3,4,4-tetramethylheptanedioic acid.
What is the SMILES notation for 6-(5-cyano-3,3,6-trimethylheptan-2-yl)-2-(2,2-dimethylpropyl)-3,3,4,4-tetramethylheptanedioic acid?
The canonical SMILES for 6-(5-cyano-3,3,6-trimethylheptan-2-yl)-2-(2,2-dimethylpropyl)-3,3,4,4-tetramethylheptanedioic acid is CC(C)C(C#N)CC(C)(C)C(C)C(CC(C)(C)C(C)(C)C(CC(C)(C)C)C(=O)O)C(=O)O.
What is the InChIKey of 6-(5-cyano-3,3,6-trimethylheptan-2-yl)-2-(2,2-dimethylpropyl)-3,3,4,4-tetramethylheptanedioic acid?
The InChIKey is LTWACFKREHVCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49NO4/c1-17(2)19(16-28)13-25(7,8)18(3)20(22(29)30)14-26(9,10)27(11,12)21(23(31)32)15-24(4,5)6/h17-21H,13-15H2,1-12H3,(H,29,30)(H,31,32).
What are the key properties of 6-(5-cyano-3,3,6-trimethylheptan-2-yl)-2-(2,2-dimethylpropyl)-3,3,4,4-tetramethylheptanedioic acid?
6-(5-cyano-3,3,6-trimethylheptan-2-yl)-2-(2,2-dimethylpropyl)-3,3,4,4-tetramethylheptanedioic acid has a molecular weight of 451.69 g/mol, XLogP of 7.11, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-cyano-3,3,6-trimethylheptan-2-yl)-2-(2,2-dimethylpropyl)-3,3,4,4-tetramethylheptanedioic acid is sourced from PubChem (CID 137496400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).