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

C12H21NO3 — CID 91186254

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

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

2-[[methyl(2-methylprop-2-enoyl)amino]methyl]hexanoic acid (PubChem CID 91186254) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-[[methyl(2-methylprop-2-enoyl)amino]methyl]hexanoic acid.

Molecular Properties

Compound Name2-[[methyl(2-methylprop-2-enoyl)amino]methyl]hexanoic acid
PubChem CID91186254
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-[[methyl(2-methylprop-2-enoyl)amino]methyl]hexanoic acid
SMILESC=C(C)C(=O)N(C)CC(CCCC)C(=O)O
InChIInChI=1S/C12H21NO3/c1-5-6-7-10(12(15)16)8-13(4)11(14)9(2)3/h10H,2,5-8H2,1,3-4H3,(H,15,16)
InChIKeyGNFIGVUDJJLKBR-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[methyl(2-methylprop-2-enoyl)amino]methyl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phosphane;2-propylhexanoic acid
CID 87429538
CID 87702087
CID 87702087
azane;2,7-dibutyloctanedioic acid
CID 174821009
2-butylhexanoic acid;N,N-dimethylformamide
CID 19350390
N,2-dimethyl-N-tetracosylprop-2-enamide
CID 87262023
2-[(dimethylamino)methyl]-6,6-dimethyldecanoic acid
CID 89012096
λ2-stannane;2-propylhexanoic acid
CID 174232814
tetrakis(2-ethylhexanoic acid);hafnium
CID 140535448
copper 2-ethylhexanoic acid
CID 54604905
2-ethylhexanoic acid;palladium(2+)
CID 18629949
(2S)-2-butyldecanoic acid
CID 98176194
cobalt;bis(2-ethylhexanoic acid)
CID 85390748

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(2-methylprop-2-enoyl)amino]methyl]hexanoic acid?
The IUPAC name of 2-[[methyl(2-methylprop-2-enoyl)amino]methyl]hexanoic acid (CID 91186254) is 2-[[methyl(2-methylprop-2-enoyl)amino]methyl]hexanoic acid.
What is the SMILES notation for 2-[[methyl(2-methylprop-2-enoyl)amino]methyl]hexanoic acid?
The canonical SMILES for 2-[[methyl(2-methylprop-2-enoyl)amino]methyl]hexanoic acid is C=C(C)C(=O)N(C)CC(CCCC)C(=O)O.
What is the InChIKey of 2-[[methyl(2-methylprop-2-enoyl)amino]methyl]hexanoic acid?
The InChIKey is GNFIGVUDJJLKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-5-6-7-10(12(15)16)8-13(4)11(14)9(2)3/h10H,2,5-8H2,1,3-4H3,(H,15,16).
What are the key properties of 2-[[methyl(2-methylprop-2-enoyl)amino]methyl]hexanoic acid?
2-[[methyl(2-methylprop-2-enoyl)amino]methyl]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(2-methylprop-2-enoyl)amino]methyl]hexanoic acid is sourced from PubChem (CID 91186254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).