2-[dodecyl(methyl)amino]icosanoic acid

C33H67NO2 — CID 139370856

IUPAC2-[dodecyl(methyl)amino]icosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(C(=O)O)N(C)CCCCCCCCCCCC
InChIInChI=1S/C33H67NO2/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-24-26-28-30-32(33(35)36)34(3)31-29-27-25-23-15-13-11-9-7-5-2/h32H,4-31H2,1-3H3,(H,35,36)
InChIKeyGKSSNXNBTBHCKY-UHFFFAOYSA-N
MW509.90 g/mol
LogP10.94
Rot. Bonds30

About 2-[dodecyl(methyl)amino]icosanoic acid

2-[dodecyl(methyl)amino]icosanoic acid (PubChem CID 139370856) has the molecular formula C33H67NO2 and a molecular weight of 509.90 g/mol. Its IUPAC name is 2-[dodecyl(methyl)amino]icosanoic acid.

Molecular Properties

Compound Name2-[dodecyl(methyl)amino]icosanoic acid
PubChem CID139370856
Molecular FormulaC33H67NO2
Molecular Weight509.90 g/mol
Exact Mass509.52
IUPAC Name2-[dodecyl(methyl)amino]icosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(C(=O)O)N(C)CCCCCCCCCCCC
InChIInChI=1S/C33H67NO2/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-24-26-28-30-32(33(35)36)34(3)31-29-27-25-23-15-13-11-9-7-5-2/h32H,4-31H2,1-3H3,(H,35,36)
InChIKeyGKSSNXNBTBHCKY-UHFFFAOYSA-N
XLogP10.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.90
LogP ≤ 510.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[methyl(octyl)amino]-4-methylsulfanylbutanoic acid
CID 22811822
2-(dimethylamino)tetracosanoic acid
CID 19101458
2-(dimethylamino)hexacosanoic acid;hydrobromide
CID 173436774
2-(dimethylamino)pentadecanoic acid;hydrochloride
CID 87499144
2-(dimethylamino)tetradecanoic acid;hydroiodide
CID 122684236
2-[2-dodecanoyloxyethyl(methyl)amino]dodecanoic acid
CID 175431061
2-[2-carboxyethyl(methyl)amino]hexanoic acid
CID 82328730
(2S)-6-amino-2-[methyl(propyl)amino]hexanoic acid
CID 150390621
2-[acetyl(propyl)amino]octanoic acid
CID 63702958
2-(dimethylamino)hexadecanoic acid;methoxymethane
CID 175149537
2-[2-[1-carboxyheptyl(ethyl)amino]ethyl-ethylamino]octanoic acid
CID 100970199
2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoic acid
CID 155121101

Frequently Asked Questions

What is the IUPAC name of 2-[dodecyl(methyl)amino]icosanoic acid?
The IUPAC name of 2-[dodecyl(methyl)amino]icosanoic acid (CID 139370856) is 2-[dodecyl(methyl)amino]icosanoic acid.
What is the SMILES notation for 2-[dodecyl(methyl)amino]icosanoic acid?
The canonical SMILES for 2-[dodecyl(methyl)amino]icosanoic acid is CCCCCCCCCCCCCCCCCCC(C(=O)O)N(C)CCCCCCCCCCCC.
What is the InChIKey of 2-[dodecyl(methyl)amino]icosanoic acid?
The InChIKey is GKSSNXNBTBHCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H67NO2/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-24-26-28-30-32(33(35)36)34(3)31-29-27-25-23-15-13-11-9-7-5-2/h32H,4-31H2,1-3H3,(H,35,36).
What are the key properties of 2-[dodecyl(methyl)amino]icosanoic acid?
2-[dodecyl(methyl)amino]icosanoic acid has a molecular weight of 509.90 g/mol, XLogP of 10.94, 30 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dodecyl(methyl)amino]icosanoic acid is sourced from PubChem (CID 139370856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).