6-cyano-5-oxoundecanoic acid

C12H19NO3 — CID 88718162

IUPAC6-cyano-5-oxoundecanoic acid
SMILESCCCCCC(C#N)C(=O)CCCC(=O)O
InChIInChI=1S/C12H19NO3/c1-2-3-4-6-10(9-13)11(14)7-5-8-12(15)16/h10H,2-8H2,1H3,(H,15,16)
InChIKeyHQYUUDYMHPGNGW-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.53
Rot. Bonds9

About 6-cyano-5-oxoundecanoic acid

6-cyano-5-oxoundecanoic acid (PubChem CID 88718162) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 6-cyano-5-oxoundecanoic acid.

Molecular Properties

Compound Name6-cyano-5-oxoundecanoic acid
PubChem CID88718162
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name6-cyano-5-oxoundecanoic acid
SMILESCCCCCC(C#N)C(=O)CCCC(=O)O
InChIInChI=1S/C12H19NO3/c1-2-3-4-6-10(9-13)11(14)7-5-8-12(15)16/h10H,2-8H2,1H3,(H,15,16)
InChIKeyHQYUUDYMHPGNGW-UHFFFAOYSA-N
XLogP2.53
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-5-oxoundecanoic acid?
The IUPAC name of 6-cyano-5-oxoundecanoic acid (CID 88718162) is 6-cyano-5-oxoundecanoic acid.
What is the SMILES notation for 6-cyano-5-oxoundecanoic acid?
The canonical SMILES for 6-cyano-5-oxoundecanoic acid is CCCCCC(C#N)C(=O)CCCC(=O)O.
What is the InChIKey of 6-cyano-5-oxoundecanoic acid?
The InChIKey is HQYUUDYMHPGNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-3-4-6-10(9-13)11(14)7-5-8-12(15)16/h10H,2-8H2,1H3,(H,15,16).
What are the key properties of 6-cyano-5-oxoundecanoic acid?
6-cyano-5-oxoundecanoic acid has a molecular weight of 225.29 g/mol, XLogP of 2.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-5-oxoundecanoic acid is sourced from PubChem (CID 88718162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).