2-methyl-6-[methyl(2-methylprop-2-enoyl)amino]hexanoic acid

C12H21NO3 — CID 91091537

IUPAC2-methyl-6-[methyl(2-methylprop-2-enoyl)amino]hexanoic acid
SMILESC=C(C)C(=O)N(C)CCCCC(C)C(=O)O
InChIInChI=1S/C12H21NO3/c1-9(2)11(14)13(4)8-6-5-7-10(3)12(15)16/h10H,1,5-8H2,2-4H3,(H,15,16)
InChIKeyGDCIYXPSFHUGHJ-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.91
Rot. Bonds7

About 2-methyl-6-[methyl(2-methylprop-2-enoyl)amino]hexanoic acid

2-methyl-6-[methyl(2-methylprop-2-enoyl)amino]hexanoic acid (PubChem CID 91091537) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-methyl-6-[methyl(2-methylprop-2-enoyl)amino]hexanoic acid.

Molecular Properties

Compound Name2-methyl-6-[methyl(2-methylprop-2-enoyl)amino]hexanoic acid
PubChem CID91091537
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-methyl-6-[methyl(2-methylprop-2-enoyl)amino]hexanoic acid
SMILESC=C(C)C(=O)N(C)CCCCC(C)C(=O)O
InChIInChI=1S/C12H21NO3/c1-9(2)11(14)13(4)8-6-5-7-10(3)12(15)16/h10H,1,5-8H2,2-4H3,(H,15,16)
InChIKeyGDCIYXPSFHUGHJ-UHFFFAOYSA-N
XLogP1.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[methyl(2-methylprop-2-enoyl)amino]hexanoic acid?
The IUPAC name of 2-methyl-6-[methyl(2-methylprop-2-enoyl)amino]hexanoic acid (CID 91091537) is 2-methyl-6-[methyl(2-methylprop-2-enoyl)amino]hexanoic acid.
What is the SMILES notation for 2-methyl-6-[methyl(2-methylprop-2-enoyl)amino]hexanoic acid?
The canonical SMILES for 2-methyl-6-[methyl(2-methylprop-2-enoyl)amino]hexanoic acid is C=C(C)C(=O)N(C)CCCCC(C)C(=O)O.
What is the InChIKey of 2-methyl-6-[methyl(2-methylprop-2-enoyl)amino]hexanoic acid?
The InChIKey is GDCIYXPSFHUGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-9(2)11(14)13(4)8-6-5-7-10(3)12(15)16/h10H,1,5-8H2,2-4H3,(H,15,16).
What are the key properties of 2-methyl-6-[methyl(2-methylprop-2-enoyl)amino]hexanoic acid?
2-methyl-6-[methyl(2-methylprop-2-enoyl)amino]hexanoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[methyl(2-methylprop-2-enoyl)amino]hexanoic acid is sourced from PubChem (CID 91091537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).