2,2-dicyano-4,5-dimethyloctanedioic acid

C12H16N2O4 — CID 22505831

IUPAC2,2-dicyano-4,5-dimethyloctanedioic acid
SMILESCC(CCC(=O)O)C(C)CC(C#N)(C#N)C(=O)O
InChIInChI=1S/C12H16N2O4/c1-8(3-4-10(15)16)9(2)5-12(6-13,7-14)11(17)18/h8-9H,3-5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWHFVKDWOBHCLFD-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.63
Rot. Bonds7

About 2,2-dicyano-4,5-dimethyloctanedioic acid

2,2-dicyano-4,5-dimethyloctanedioic acid (PubChem CID 22505831) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2,2-dicyano-4,5-dimethyloctanedioic acid.

Molecular Properties

Compound Name2,2-dicyano-4,5-dimethyloctanedioic acid
PubChem CID22505831
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2,2-dicyano-4,5-dimethyloctanedioic acid
SMILESCC(CCC(=O)O)C(C)CC(C#N)(C#N)C(=O)O
InChIInChI=1S/C12H16N2O4/c1-8(3-4-10(15)16)9(2)5-12(6-13,7-14)11(17)18/h8-9H,3-5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWHFVKDWOBHCLFD-UHFFFAOYSA-N
XLogP1.63
TPSA122.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dicyanoheptanedioic acid
CID 88773820
4-cyanopentanoic acid;2-methylpropan-2-ol
CID 161310964
sodium;acetonitrile;(2S)-2-aminopentanedioic acid;hydride
CID 175518131
4-methylpentanoic acid;2-methylpropan-1-ol;hydrate
CID 87856192
azane;2,2,3-trimethylhexanedioic acid
CID 175059163
6-[(3-cyano-3-methylbutyl)amino]-4-methylhexanoic acid
CID 65287350
magnesium;hydride;4-methylpentanoic acid
CID 174689724
2-(hydroxymethyl)-2,3-dimethylhexanedioic acid
CID 91573436
(E)-4,5-dimethyloct-6-enoic acid
CID 155168801
4-methylhex-5-ynoic acid
CID 54051986
(4R,7R)-4,7-dihydroxyoctanoic acid
CID 90401423
butanedioic acid;oxalonitrile
CID 175322559

Frequently Asked Questions

What is the IUPAC name of 2,2-dicyano-4,5-dimethyloctanedioic acid?
The IUPAC name of 2,2-dicyano-4,5-dimethyloctanedioic acid (CID 22505831) is 2,2-dicyano-4,5-dimethyloctanedioic acid.
What is the SMILES notation for 2,2-dicyano-4,5-dimethyloctanedioic acid?
The canonical SMILES for 2,2-dicyano-4,5-dimethyloctanedioic acid is CC(CCC(=O)O)C(C)CC(C#N)(C#N)C(=O)O.
What is the InChIKey of 2,2-dicyano-4,5-dimethyloctanedioic acid?
The InChIKey is WHFVKDWOBHCLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8(3-4-10(15)16)9(2)5-12(6-13,7-14)11(17)18/h8-9H,3-5H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2,2-dicyano-4,5-dimethyloctanedioic acid?
2,2-dicyano-4,5-dimethyloctanedioic acid has a molecular weight of 252.27 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dicyano-4,5-dimethyloctanedioic acid is sourced from PubChem (CID 22505831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).