(2R,3R)-2-cyano-2,3-dimethylnonanoic acid

C12H21NO2 — CID 139626268

IUPAC(2R,3R)-2-cyano-2,3-dimethylnonanoic acid
SMILESCCCCCC[C@@H](C)[C@](C)(C#N)C(=O)O
InChIInChI=1S/C12H21NO2/c1-4-5-6-7-8-10(2)12(3,9-13)11(14)15/h10H,4-8H2,1-3H3,(H,14,15)/t10-,12+/m1/s1
InChIKeyHMRKNMQOWCRYNW-PWSUYJOCSA-N
MW211.30 g/mol
LogP3.21
Rot. Bonds7

About (2R,3R)-2-cyano-2,3-dimethylnonanoic acid

(2R,3R)-2-cyano-2,3-dimethylnonanoic acid (PubChem CID 139626268) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is (2R,3R)-2-cyano-2,3-dimethylnonanoic acid.

Molecular Properties

Compound Name(2R,3R)-2-cyano-2,3-dimethylnonanoic acid
PubChem CID139626268
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name(2R,3R)-2-cyano-2,3-dimethylnonanoic acid
SMILESCCCCCC[C@@H](C)[C@](C)(C#N)C(=O)O
InChIInChI=1S/C12H21NO2/c1-4-5-6-7-8-10(2)12(3,9-13)11(14)15/h10H,4-8H2,1-3H3,(H,14,15)/t10-,12+/m1/s1
InChIKeyHMRKNMQOWCRYNW-PWSUYJOCSA-N
XLogP3.21
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2R,3R)-2-cyano-2,3-dimethylnonanoic acid?
The IUPAC name of (2R,3R)-2-cyano-2,3-dimethylnonanoic acid (CID 139626268) is (2R,3R)-2-cyano-2,3-dimethylnonanoic acid.
What is the SMILES notation for (2R,3R)-2-cyano-2,3-dimethylnonanoic acid?
The canonical SMILES for (2R,3R)-2-cyano-2,3-dimethylnonanoic acid is CCCCCC[C@@H](C)[C@](C)(C#N)C(=O)O.
What is the InChIKey of (2R,3R)-2-cyano-2,3-dimethylnonanoic acid?
The InChIKey is HMRKNMQOWCRYNW-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H21NO2/c1-4-5-6-7-8-10(2)12(3,9-13)11(14)15/h10H,4-8H2,1-3H3,(H,14,15)/t10-,12+/m1/s1.
What are the key properties of (2R,3R)-2-cyano-2,3-dimethylnonanoic acid?
(2R,3R)-2-cyano-2,3-dimethylnonanoic acid has a molecular weight of 211.30 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-cyano-2,3-dimethylnonanoic acid is sourced from PubChem (CID 139626268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).