6-cyanoheptanoic acid

C8H13NO2 — CID 12743657

IUPAC6-cyanoheptanoic acid
SMILESCC(C#N)CCCCC(=O)O
InChIInChI=1S/C8H13NO2/c1-7(6-9)4-2-3-5-8(10)11/h7H,2-5H2,1H3,(H,10,11)
InChIKeyKFRIWULIYYTBPQ-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.79
Rot. Bonds5

About 6-cyanoheptanoic acid

6-cyanoheptanoic acid (PubChem CID 12743657) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 6-cyanoheptanoic acid.

Molecular Properties

Compound Name6-cyanoheptanoic acid
PubChem CID12743657
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name6-cyanoheptanoic acid
SMILESCC(C#N)CCCCC(=O)O
InChIInChI=1S/C8H13NO2/c1-7(6-9)4-2-3-5-8(10)11/h7H,2-5H2,1H3,(H,10,11)
InChIKeyKFRIWULIYYTBPQ-UHFFFAOYSA-N
XLogP1.79
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.79
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 6-cyanoheptanoic acid?
The IUPAC name of 6-cyanoheptanoic acid (CID 12743657) is 6-cyanoheptanoic acid.
What is the SMILES notation for 6-cyanoheptanoic acid?
The canonical SMILES for 6-cyanoheptanoic acid is CC(C#N)CCCCC(=O)O.
What is the InChIKey of 6-cyanoheptanoic acid?
The InChIKey is KFRIWULIYYTBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-7(6-9)4-2-3-5-8(10)11/h7H,2-5H2,1H3,(H,10,11).
What are the key properties of 6-cyanoheptanoic acid?
6-cyanoheptanoic acid has a molecular weight of 155.20 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyanoheptanoic acid is sourced from PubChem (CID 12743657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).