3-iminooctanoic acid

C8H15NO2 — CID 57037657

IUPAC3-iminooctanoic acid
SMILES[H]/N=C(\CCCCC)CC(=O)O
InChIInChI=1S/C8H15NO2/c1-2-3-4-5-7(9)6-8(10)11/h9H,2-6H2,1H3,(H,10,11)/b9-7+
InChIKeyQDVLLWDQEWCATE-VQHVLOKHSA-N
MW157.21 g/mol
LogP2.06
Rot. Bonds6

About 3-iminooctanoic acid

3-iminooctanoic acid (PubChem CID 57037657) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 3-iminooctanoic acid.

Molecular Properties

Compound Name3-iminooctanoic acid
PubChem CID57037657
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name3-iminooctanoic acid
SMILES[H]/N=C(\CCCCC)CC(=O)O
InChIInChI=1S/C8H15NO2/c1-2-3-4-5-7(9)6-8(10)11/h9H,2-6H2,1H3,(H,10,11)/b9-7+
InChIKeyQDVLLWDQEWCATE-VQHVLOKHSA-N
XLogP2.06
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iminooctanoic acid?
The IUPAC name of 3-iminooctanoic acid (CID 57037657) is 3-iminooctanoic acid.
What is the SMILES notation for 3-iminooctanoic acid?
The canonical SMILES for 3-iminooctanoic acid is [H]/N=C(\CCCCC)CC(=O)O.
What is the InChIKey of 3-iminooctanoic acid?
The InChIKey is QDVLLWDQEWCATE-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H15NO2/c1-2-3-4-5-7(9)6-8(10)11/h9H,2-6H2,1H3,(H,10,11)/b9-7+.
What are the key properties of 3-iminooctanoic acid?
3-iminooctanoic acid has a molecular weight of 157.21 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iminooctanoic acid is sourced from PubChem (CID 57037657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).