2-imino-4-methylhexanoic acid

C7H13NO2 — CID 54514537

IUPAC2-imino-4-methylhexanoic acid
SMILES[H]/N=C(/CC(C)CC)C(=O)O
InChIInChI=1S/C7H13NO2/c1-3-5(2)4-6(8)7(9)10/h5,8H,3-4H2,1-2H3,(H,9,10)/b8-6-
InChIKeyYLMCXRNJETXKJQ-VURMDHGXSA-N
MW143.19 g/mol
LogP1.53
Rot. Bonds4

About 2-imino-4-methylhexanoic acid

2-imino-4-methylhexanoic acid (PubChem CID 54514537) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is 2-imino-4-methylhexanoic acid.

Molecular Properties

Compound Name2-imino-4-methylhexanoic acid
PubChem CID54514537
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name2-imino-4-methylhexanoic acid
SMILES[H]/N=C(/CC(C)CC)C(=O)O
InChIInChI=1S/C7H13NO2/c1-3-5(2)4-6(8)7(9)10/h5,8H,3-4H2,1-2H3,(H,9,10)/b8-6-
InChIKeyYLMCXRNJETXKJQ-VURMDHGXSA-N
XLogP1.53
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-imino-4-methylhexanoic acid?
The IUPAC name of 2-imino-4-methylhexanoic acid (CID 54514537) is 2-imino-4-methylhexanoic acid.
What is the SMILES notation for 2-imino-4-methylhexanoic acid?
The canonical SMILES for 2-imino-4-methylhexanoic acid is [H]/N=C(/CC(C)CC)C(=O)O.
What is the InChIKey of 2-imino-4-methylhexanoic acid?
The InChIKey is YLMCXRNJETXKJQ-VURMDHGXSA-N. The full InChI is InChI=1S/C7H13NO2/c1-3-5(2)4-6(8)7(9)10/h5,8H,3-4H2,1-2H3,(H,9,10)/b8-6-.
What are the key properties of 2-imino-4-methylhexanoic acid?
2-imino-4-methylhexanoic acid has a molecular weight of 143.19 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-4-methylhexanoic acid is sourced from PubChem (CID 54514537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).