3-cyano-3-ethylhexanoic acid

C9H15NO2 — CID 13260864

IUPAC3-cyano-3-ethylhexanoic acid
SMILESCCCC(C#N)(CC)CC(=O)O
InChIInChI=1S/C9H15NO2/c1-3-5-9(4-2,7-10)6-8(11)12/h3-6H2,1-2H3,(H,11,12)
InChIKeyNBOWIWAHGCMQHY-UHFFFAOYSA-N
MW169.22 g/mol
LogP2.18
Rot. Bonds5

About 3-cyano-3-ethylhexanoic acid

3-cyano-3-ethylhexanoic acid (PubChem CID 13260864) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 3-cyano-3-ethylhexanoic acid.

Molecular Properties

Compound Name3-cyano-3-ethylhexanoic acid
PubChem CID13260864
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name3-cyano-3-ethylhexanoic acid
SMILESCCCC(C#N)(CC)CC(=O)O
InChIInChI=1S/C9H15NO2/c1-3-5-9(4-2,7-10)6-8(11)12/h3-6H2,1-2H3,(H,11,12)
InChIKeyNBOWIWAHGCMQHY-UHFFFAOYSA-N
XLogP2.18
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-3-ethylhexanoic acid?
The IUPAC name of 3-cyano-3-ethylhexanoic acid (CID 13260864) is 3-cyano-3-ethylhexanoic acid.
What is the SMILES notation for 3-cyano-3-ethylhexanoic acid?
The canonical SMILES for 3-cyano-3-ethylhexanoic acid is CCCC(C#N)(CC)CC(=O)O.
What is the InChIKey of 3-cyano-3-ethylhexanoic acid?
The InChIKey is NBOWIWAHGCMQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-5-9(4-2,7-10)6-8(11)12/h3-6H2,1-2H3,(H,11,12).
What are the key properties of 3-cyano-3-ethylhexanoic acid?
3-cyano-3-ethylhexanoic acid has a molecular weight of 169.22 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-3-ethylhexanoic acid is sourced from PubChem (CID 13260864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).