3-cyano-5-methylhexanoic acid

C8H13NO2 — CID 12069395

IUPAC3-cyano-5-methylhexanoic acid
SMILESCC(C)CC(C#N)CC(=O)O
InChIInChI=1S/C8H13NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-4H2,1-2H3,(H,10,11)
InChIKeyMGWZYUMZVZMKTN-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.65
Rot. Bonds4

About 3-cyano-5-methylhexanoic acid

3-cyano-5-methylhexanoic acid (PubChem CID 12069395) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 3-cyano-5-methylhexanoic acid.

Molecular Properties

Compound Name3-cyano-5-methylhexanoic acid
PubChem CID12069395
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name3-cyano-5-methylhexanoic acid
SMILESCC(C)CC(C#N)CC(=O)O
InChIInChI=1S/C8H13NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-4H2,1-2H3,(H,10,11)
InChIKeyMGWZYUMZVZMKTN-UHFFFAOYSA-N
XLogP1.65
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-5-methylhexanoic acid?
The IUPAC name of 3-cyano-5-methylhexanoic acid (CID 12069395) is 3-cyano-5-methylhexanoic acid.
What is the SMILES notation for 3-cyano-5-methylhexanoic acid?
The canonical SMILES for 3-cyano-5-methylhexanoic acid is CC(C)CC(C#N)CC(=O)O.
What is the InChIKey of 3-cyano-5-methylhexanoic acid?
The InChIKey is MGWZYUMZVZMKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 3-cyano-5-methylhexanoic acid?
3-cyano-5-methylhexanoic acid has a molecular weight of 155.20 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-5-methylhexanoic acid is sourced from PubChem (CID 12069395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).