12-[2-hydroxypropyl(methyl)amino]dodecanoic acid

C16H33NO3 — CID 88635021

IUPAC12-[2-hydroxypropyl(methyl)amino]dodecanoic acid
SMILESCC(O)CN(C)CCCCCCCCCCCC(=O)O
InChIInChI=1S/C16H33NO3/c1-15(18)14-17(2)13-11-9-7-5-3-4-6-8-10-12-16(19)20/h15,18H,3-14H2,1-2H3,(H,19,20)
InChIKeyXJIPXKCWGPJTSP-UHFFFAOYSA-N
MW287.44 g/mol
LogP3.28
Rot. Bonds14

About 12-[2-hydroxypropyl(methyl)amino]dodecanoic acid

12-[2-hydroxypropyl(methyl)amino]dodecanoic acid (PubChem CID 88635021) has the molecular formula C16H33NO3 and a molecular weight of 287.44 g/mol. Its IUPAC name is 12-[2-hydroxypropyl(methyl)amino]dodecanoic acid.

Molecular Properties

Compound Name12-[2-hydroxypropyl(methyl)amino]dodecanoic acid
PubChem CID88635021
Molecular FormulaC16H33NO3
Molecular Weight287.44 g/mol
Exact Mass287.25
IUPAC Name12-[2-hydroxypropyl(methyl)amino]dodecanoic acid
SMILESCC(O)CN(C)CCCCCCCCCCCC(=O)O
InChIInChI=1S/C16H33NO3/c1-15(18)14-17(2)13-11-9-7-5-3-4-6-8-10-12-16(19)20/h15,18H,3-14H2,1-2H3,(H,19,20)
InChIKeyXJIPXKCWGPJTSP-UHFFFAOYSA-N
XLogP3.28
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.44
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-[2-hydroxyethyl(methyl)amino]octanoic acid
CID 170273809
8-[4-hydroxybutyl(methyl)amino]octanoic acid
CID 170273810
1-[methyl(octyl)amino]propan-2-ol
CID 62333367
ethane-1,1-diol;hexanedioic acid
CID 160553867
N-methyl-N-propylhexan-1-amine;octadecanoic acid
CID 166652568
20-hydroxyhenicosanoic acid
CID 19591814
1-[bis(1-hydroxyethyl)amino]ethanol;decanedioic acid
CID 87904285
19-hydroxyicosanoic acid
CID 14535566
hexanedioic acid;hexane-2,5-diol
CID 160536258
6-[1-hydroxypropan-2-yl(methyl)amino]hexanoic acid
CID 104552515
3-[2,2-dihydroxyethyl(methyl)amino]propanoic acid;hydrochloride
CID 175013118
decanoic acid;1-(dimethylamino)ethanol
CID 173031587

Frequently Asked Questions

What is the IUPAC name of 12-[2-hydroxypropyl(methyl)amino]dodecanoic acid?
The IUPAC name of 12-[2-hydroxypropyl(methyl)amino]dodecanoic acid (CID 88635021) is 12-[2-hydroxypropyl(methyl)amino]dodecanoic acid.
What is the SMILES notation for 12-[2-hydroxypropyl(methyl)amino]dodecanoic acid?
The canonical SMILES for 12-[2-hydroxypropyl(methyl)amino]dodecanoic acid is CC(O)CN(C)CCCCCCCCCCCC(=O)O.
What is the InChIKey of 12-[2-hydroxypropyl(methyl)amino]dodecanoic acid?
The InChIKey is XJIPXKCWGPJTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO3/c1-15(18)14-17(2)13-11-9-7-5-3-4-6-8-10-12-16(19)20/h15,18H,3-14H2,1-2H3,(H,19,20).
What are the key properties of 12-[2-hydroxypropyl(methyl)amino]dodecanoic acid?
12-[2-hydroxypropyl(methyl)amino]dodecanoic acid has a molecular weight of 287.44 g/mol, XLogP of 3.28, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-hydroxypropyl(methyl)amino]dodecanoic acid is sourced from PubChem (CID 88635021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).