(3R)-2-cyano-2-ethyl-3-methylnonanoic acid

C13H23NO2 — CID 139626289

IUPAC(3R)-2-cyano-2-ethyl-3-methylnonanoic acid
SMILESCCCCCC[C@@H](C)C(C#N)(CC)C(=O)O
InChIInChI=1S/C13H23NO2/c1-4-6-7-8-9-11(3)13(5-2,10-14)12(15)16/h11H,4-9H2,1-3H3,(H,15,16)/t11-,13?/m1/s1
InChIKeyHTQXNYVWTZFYKW-JTDNENJMSA-N
MW225.33 g/mol
LogP3.60
Rot. Bonds8

About (3R)-2-cyano-2-ethyl-3-methylnonanoic acid

(3R)-2-cyano-2-ethyl-3-methylnonanoic acid (PubChem CID 139626289) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (3R)-2-cyano-2-ethyl-3-methylnonanoic acid.

Molecular Properties

Compound Name(3R)-2-cyano-2-ethyl-3-methylnonanoic acid
PubChem CID139626289
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(3R)-2-cyano-2-ethyl-3-methylnonanoic acid
SMILESCCCCCC[C@@H](C)C(C#N)(CC)C(=O)O
InChIInChI=1S/C13H23NO2/c1-4-6-7-8-9-11(3)13(5-2,10-14)12(15)16/h11H,4-9H2,1-3H3,(H,15,16)/t11-,13?/m1/s1
InChIKeyHTQXNYVWTZFYKW-JTDNENJMSA-N
XLogP3.60
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.60
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 (3R)-2-cyano-2-ethyl-3-methylnonanoic acid?
The IUPAC name of (3R)-2-cyano-2-ethyl-3-methylnonanoic acid (CID 139626289) is (3R)-2-cyano-2-ethyl-3-methylnonanoic acid.
What is the SMILES notation for (3R)-2-cyano-2-ethyl-3-methylnonanoic acid?
The canonical SMILES for (3R)-2-cyano-2-ethyl-3-methylnonanoic acid is CCCCCC[C@@H](C)C(C#N)(CC)C(=O)O.
What is the InChIKey of (3R)-2-cyano-2-ethyl-3-methylnonanoic acid?
The InChIKey is HTQXNYVWTZFYKW-JTDNENJMSA-N. The full InChI is InChI=1S/C13H23NO2/c1-4-6-7-8-9-11(3)13(5-2,10-14)12(15)16/h11H,4-9H2,1-3H3,(H,15,16)/t11-,13?/m1/s1.
What are the key properties of (3R)-2-cyano-2-ethyl-3-methylnonanoic acid?
(3R)-2-cyano-2-ethyl-3-methylnonanoic acid has a molecular weight of 225.33 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-cyano-2-ethyl-3-methylnonanoic acid is sourced from PubChem (CID 139626289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).