7-imino-2-methyloctanoic acid

C9H17NO2 — CID 58165156

IUPAC7-imino-2-methyloctanoic acid
SMILES[H]/N=C(\C)CCCCC(C)C(=O)O
InChIInChI=1S/C9H17NO2/c1-7(9(11)12)5-3-4-6-8(2)10/h7,10H,3-6H2,1-2H3,(H,11,12)/b10-8+
InChIKeyLHUOEMSGQNIDRQ-CSKARUKUSA-N
MW171.24 g/mol
LogP2.31
Rot. Bonds6

About 7-imino-2-methyloctanoic acid

7-imino-2-methyloctanoic acid (PubChem CID 58165156) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 7-imino-2-methyloctanoic acid.

Molecular Properties

Compound Name7-imino-2-methyloctanoic acid
PubChem CID58165156
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name7-imino-2-methyloctanoic acid
SMILES[H]/N=C(\C)CCCCC(C)C(=O)O
InChIInChI=1S/C9H17NO2/c1-7(9(11)12)5-3-4-6-8(2)10/h7,10H,3-6H2,1-2H3,(H,11,12)/b10-8+
InChIKeyLHUOEMSGQNIDRQ-CSKARUKUSA-N
XLogP2.31
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.31
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 7-imino-2-methyloctanoic acid?
The IUPAC name of 7-imino-2-methyloctanoic acid (CID 58165156) is 7-imino-2-methyloctanoic acid.
What is the SMILES notation for 7-imino-2-methyloctanoic acid?
The canonical SMILES for 7-imino-2-methyloctanoic acid is [H]/N=C(\C)CCCCC(C)C(=O)O.
What is the InChIKey of 7-imino-2-methyloctanoic acid?
The InChIKey is LHUOEMSGQNIDRQ-CSKARUKUSA-N. The full InChI is InChI=1S/C9H17NO2/c1-7(9(11)12)5-3-4-6-8(2)10/h7,10H,3-6H2,1-2H3,(H,11,12)/b10-8+.
What are the key properties of 7-imino-2-methyloctanoic acid?
7-imino-2-methyloctanoic acid has a molecular weight of 171.24 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-imino-2-methyloctanoic acid is sourced from PubChem (CID 58165156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).