2-methyl-6-[[(E)-2-methylbut-2-enyl]amino]hexanoic acid

C12H23NO2 — CID 163783157

IUPAC2-methyl-6-[[(E)-2-methylbut-2-enyl]amino]hexanoic acid
SMILESC/C=C(\C)CNCCCCC(C)C(=O)O
InChIInChI=1S/C12H23NO2/c1-4-10(2)9-13-8-6-5-7-11(3)12(14)15/h4,11,13H,5-9H2,1-3H3,(H,14,15)/b10-4+
InChIKeyMQICDXSAXPQLSS-ONNFQVAWSA-N
MW213.32 g/mol
LogP2.43
Rot. Bonds8

About 2-methyl-6-[[(E)-2-methylbut-2-enyl]amino]hexanoic acid

2-methyl-6-[[(E)-2-methylbut-2-enyl]amino]hexanoic acid (PubChem CID 163783157) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 2-methyl-6-[[(E)-2-methylbut-2-enyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-methyl-6-[[(E)-2-methylbut-2-enyl]amino]hexanoic acid
PubChem CID163783157
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name2-methyl-6-[[(E)-2-methylbut-2-enyl]amino]hexanoic acid
SMILESC/C=C(\C)CNCCCCC(C)C(=O)O
InChIInChI=1S/C12H23NO2/c1-4-10(2)9-13-8-6-5-7-11(3)12(14)15/h4,11,13H,5-9H2,1-3H3,(H,14,15)/b10-4+
InChIKeyMQICDXSAXPQLSS-ONNFQVAWSA-N
XLogP2.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[(E)-2-methylbut-2-enyl]amino]hexanoic acid?
The IUPAC name of 2-methyl-6-[[(E)-2-methylbut-2-enyl]amino]hexanoic acid (CID 163783157) is 2-methyl-6-[[(E)-2-methylbut-2-enyl]amino]hexanoic acid.
What is the SMILES notation for 2-methyl-6-[[(E)-2-methylbut-2-enyl]amino]hexanoic acid?
The canonical SMILES for 2-methyl-6-[[(E)-2-methylbut-2-enyl]amino]hexanoic acid is C/C=C(\C)CNCCCCC(C)C(=O)O.
What is the InChIKey of 2-methyl-6-[[(E)-2-methylbut-2-enyl]amino]hexanoic acid?
The InChIKey is MQICDXSAXPQLSS-ONNFQVAWSA-N. The full InChI is InChI=1S/C12H23NO2/c1-4-10(2)9-13-8-6-5-7-11(3)12(14)15/h4,11,13H,5-9H2,1-3H3,(H,14,15)/b10-4+.
What are the key properties of 2-methyl-6-[[(E)-2-methylbut-2-enyl]amino]hexanoic acid?
2-methyl-6-[[(E)-2-methylbut-2-enyl]amino]hexanoic acid has a molecular weight of 213.32 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[(E)-2-methylbut-2-enyl]amino]hexanoic acid is sourced from PubChem (CID 163783157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).