2,15-dicyano-3,3,14,14-tetramethylhexadecanedioic acid

C22H36N2O4 — CID 14614319

IUPAC2,15-dicyano-3,3,14,14-tetramethylhexadecanedioic acid
SMILESCC(C)(CCCCCCCCCCC(C)(C)C(C#N)C(=O)O)C(C#N)C(=O)O
InChIInChI=1S/C22H36N2O4/c1-21(2,17(15-23)19(25)26)13-11-9-7-5-6-8-10-12-14-22(3,4)18(16-24)20(27)28/h17-18H,5-14H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyNIAQBXMWIQZEBR-UHFFFAOYSA-N
MW392.54 g/mol
LogP5.39
Rot. Bonds15

About 2,15-dicyano-3,3,14,14-tetramethylhexadecanedioic acid

2,15-dicyano-3,3,14,14-tetramethylhexadecanedioic acid (PubChem CID 14614319) has the molecular formula C22H36N2O4 and a molecular weight of 392.54 g/mol. Its IUPAC name is 2,15-dicyano-3,3,14,14-tetramethylhexadecanedioic acid.

Molecular Properties

Compound Name2,15-dicyano-3,3,14,14-tetramethylhexadecanedioic acid
PubChem CID14614319
Molecular FormulaC22H36N2O4
Molecular Weight392.54 g/mol
Exact Mass392.27
IUPAC Name2,15-dicyano-3,3,14,14-tetramethylhexadecanedioic acid
SMILESCC(C)(CCCCCCCCCCC(C)(C)C(C#N)C(=O)O)C(C#N)C(=O)O
InChIInChI=1S/C22H36N2O4/c1-21(2,17(15-23)19(25)26)13-11-9-7-5-6-8-10-12-14-22(3,4)18(16-24)20(27)28/h17-18H,5-14H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyNIAQBXMWIQZEBR-UHFFFAOYSA-N
XLogP5.39
TPSA122.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,15-dicyano-3,3,14,14-tetramethylhexadecanedioic acid?
The IUPAC name of 2,15-dicyano-3,3,14,14-tetramethylhexadecanedioic acid (CID 14614319) is 2,15-dicyano-3,3,14,14-tetramethylhexadecanedioic acid.
What is the SMILES notation for 2,15-dicyano-3,3,14,14-tetramethylhexadecanedioic acid?
The canonical SMILES for 2,15-dicyano-3,3,14,14-tetramethylhexadecanedioic acid is CC(C)(CCCCCCCCCCC(C)(C)C(C#N)C(=O)O)C(C#N)C(=O)O.
What is the InChIKey of 2,15-dicyano-3,3,14,14-tetramethylhexadecanedioic acid?
The InChIKey is NIAQBXMWIQZEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O4/c1-21(2,17(15-23)19(25)26)13-11-9-7-5-6-8-10-12-14-22(3,4)18(16-24)20(27)28/h17-18H,5-14H2,1-4H3,(H,25,26)(H,27,28).
What are the key properties of 2,15-dicyano-3,3,14,14-tetramethylhexadecanedioic acid?
2,15-dicyano-3,3,14,14-tetramethylhexadecanedioic acid has a molecular weight of 392.54 g/mol, XLogP of 5.39, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,15-dicyano-3,3,14,14-tetramethylhexadecanedioic acid is sourced from PubChem (CID 14614319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).