2,9-dicyanodecanedioic acid

C12H16N2O4 — CID 88775041

IUPAC2,9-dicyanodecanedioic acid
SMILESN#CC(CCCCCCC(C#N)C(=O)O)C(=O)O
InChIInChI=1S/C12H16N2O4/c13-7-9(11(15)16)5-3-1-2-4-6-10(8-14)12(17)18/h9-10H,1-6H2,(H,15,16)(H,17,18)
InChIKeyZTJIEQGYXIAPPA-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.78
Rot. Bonds9

About 2,9-dicyanodecanedioic acid

2,9-dicyanodecanedioic acid (PubChem CID 88775041) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2,9-dicyanodecanedioic acid.

Molecular Properties

Compound Name2,9-dicyanodecanedioic acid
PubChem CID88775041
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2,9-dicyanodecanedioic acid
SMILESN#CC(CCCCCCC(C#N)C(=O)O)C(=O)O
InChIInChI=1S/C12H16N2O4/c13-7-9(11(15)16)5-3-1-2-4-6-10(8-14)12(17)18/h9-10H,1-6H2,(H,15,16)(H,17,18)
InChIKeyZTJIEQGYXIAPPA-UHFFFAOYSA-N
XLogP1.78
TPSA122.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.78
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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Related Compounds

2-cyanononadecanoic acid
CID 87316687
2-cyanoheptadecanoic acid
CID 87316675
azane;2-cyanoundecanoic acid
CID 174447184
5-[bis(2-hydroxyethyl)amino]-2-cyanopentanoic acid
CID 175180977
2-cyano-5-(2-methoxyethoxy)pentanoic acid
CID 163536414
2-cyanohenicosanethioic S-acid
CID 123529420
2-cyanononanamide
CID 91478546
2-propanoyloctanedinitrile
CID 86072023
butyl 2-cyano-14-hydroxytetradecanoate
CID 45139506
2-cyano-3-(methylamino)propanoic acid
CID 83694217
2-cyano-4,4-dimethylpentanoic acid
CID 14883541
2-acetyl-7-phenylheptanenitrile
CID 12826152

Frequently Asked Questions

What is the IUPAC name of 2,9-dicyanodecanedioic acid?
The IUPAC name of 2,9-dicyanodecanedioic acid (CID 88775041) is 2,9-dicyanodecanedioic acid.
What is the SMILES notation for 2,9-dicyanodecanedioic acid?
The canonical SMILES for 2,9-dicyanodecanedioic acid is N#CC(CCCCCCC(C#N)C(=O)O)C(=O)O.
What is the InChIKey of 2,9-dicyanodecanedioic acid?
The InChIKey is ZTJIEQGYXIAPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c13-7-9(11(15)16)5-3-1-2-4-6-10(8-14)12(17)18/h9-10H,1-6H2,(H,15,16)(H,17,18).
What are the key properties of 2,9-dicyanodecanedioic acid?
2,9-dicyanodecanedioic acid has a molecular weight of 252.27 g/mol, XLogP of 1.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dicyanodecanedioic acid is sourced from PubChem (CID 88775041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).