3-imino-5-methylheptanoic acid

C8H15NO2 — CID 90871645

IUPAC3-imino-5-methylheptanoic acid
SMILES[H]/N=C(\CC(=O)O)CC(C)CC
InChIInChI=1S/C8H15NO2/c1-3-6(2)4-7(9)5-8(10)11/h6,9H,3-5H2,1-2H3,(H,10,11)/b9-7-
InChIKeyLHMMZJKDHNLTOP-CLFYSBASSA-N
MW157.21 g/mol
LogP1.92
Rot. Bonds5

About 3-imino-5-methylheptanoic acid

3-imino-5-methylheptanoic acid (PubChem CID 90871645) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 3-imino-5-methylheptanoic acid.

Molecular Properties

Compound Name3-imino-5-methylheptanoic acid
PubChem CID90871645
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name3-imino-5-methylheptanoic acid
SMILES[H]/N=C(\CC(=O)O)CC(C)CC
InChIInChI=1S/C8H15NO2/c1-3-6(2)4-7(9)5-8(10)11/h6,9H,3-5H2,1-2H3,(H,10,11)/b9-7-
InChIKeyLHMMZJKDHNLTOP-CLFYSBASSA-N
XLogP1.92
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.92
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 3-imino-5-methylheptanoic acid?
The IUPAC name of 3-imino-5-methylheptanoic acid (CID 90871645) is 3-imino-5-methylheptanoic acid.
What is the SMILES notation for 3-imino-5-methylheptanoic acid?
The canonical SMILES for 3-imino-5-methylheptanoic acid is [H]/N=C(\CC(=O)O)CC(C)CC.
What is the InChIKey of 3-imino-5-methylheptanoic acid?
The InChIKey is LHMMZJKDHNLTOP-CLFYSBASSA-N. The full InChI is InChI=1S/C8H15NO2/c1-3-6(2)4-7(9)5-8(10)11/h6,9H,3-5H2,1-2H3,(H,10,11)/b9-7-.
What are the key properties of 3-imino-5-methylheptanoic acid?
3-imino-5-methylheptanoic acid has a molecular weight of 157.21 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-5-methylheptanoic acid is sourced from PubChem (CID 90871645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).