3-hydroxy-2-methyl-6-[methyl(octyl)amino]hexanoic acid;methanol

C17H37NO4 — CID 170620165

IUPAC3-hydroxy-2-methyl-6-[methyl(octyl)amino]hexanoic acid;methanol
SMILESCCCCCCCCN(C)CCCC(O)C(C)C(=O)O.CO
InChIInChI=1S/C16H33NO3.CH4O/c1-4-5-6-7-8-9-12-17(3)13-10-11-15(18)14(2)16(19)20;1-2/h14-15,18H,4-13H2,1-3H3,(H,19,20);2H,1H3
InChIKeyXOISGEDWTXQFFB-UHFFFAOYSA-N
MW319.49 g/mol
LogP2.75
Rot. Bonds13

About 3-hydroxy-2-methyl-6-[methyl(octyl)amino]hexanoic acid;methanol

3-hydroxy-2-methyl-6-[methyl(octyl)amino]hexanoic acid;methanol (PubChem CID 170620165) has the molecular formula C17H37NO4 and a molecular weight of 319.49 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-6-[methyl(octyl)amino]hexanoic acid;methanol.

Molecular Properties

Compound Name3-hydroxy-2-methyl-6-[methyl(octyl)amino]hexanoic acid;methanol
PubChem CID170620165
Molecular FormulaC17H37NO4
Molecular Weight319.49 g/mol
Exact Mass319.27
IUPAC Name3-hydroxy-2-methyl-6-[methyl(octyl)amino]hexanoic acid;methanol
SMILESCCCCCCCCN(C)CCCC(O)C(C)C(=O)O.CO
InChIInChI=1S/C16H33NO3.CH4O/c1-4-5-6-7-8-9-12-17(3)13-10-11-15(18)14(2)16(19)20;1-2/h14-15,18H,4-13H2,1-3H3,(H,19,20);2H,1H3
InChIKeyXOISGEDWTXQFFB-UHFFFAOYSA-N
XLogP2.75
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-hydroxy-2-methyloctadecanoic acid
CID 101438178
2-methyloctadecanoic acid;N-methyl-N-octadecyloctadecan-1-amine
CID 173165058
2-decyl-16-[decyl(methyl)amino]hexadecanoic acid
CID 87389190
3,9-dihydroxy-2-methyldecanoic acid
CID 18709867
hexadecyl(methyl)carbamic acid
CID 15173799
2-hexyl-N-[8-[8-[2-hexyldecanoyl(methyl)amino]octyl-methylamino]octyl]-N-methyldecanamide
CID 168943795
4-hydroxy-2,3-dimethyloctanoic acid
CID 79414235
CID 155195867
CID 155195867
copper;bis(3-[methyl(octadecyl)amino]propanoic acid)
CID 88802515
4-hydroxy-3-methyldecan-2-one
CID 14120382
3-hydroxy-2-octyldodecanoic acid
CID 86181750
(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
CID 129320456

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyl-6-[methyl(octyl)amino]hexanoic acid;methanol?
The IUPAC name of 3-hydroxy-2-methyl-6-[methyl(octyl)amino]hexanoic acid;methanol (CID 170620165) is 3-hydroxy-2-methyl-6-[methyl(octyl)amino]hexanoic acid;methanol.
What is the SMILES notation for 3-hydroxy-2-methyl-6-[methyl(octyl)amino]hexanoic acid;methanol?
The canonical SMILES for 3-hydroxy-2-methyl-6-[methyl(octyl)amino]hexanoic acid;methanol is CCCCCCCCN(C)CCCC(O)C(C)C(=O)O.CO.
What is the InChIKey of 3-hydroxy-2-methyl-6-[methyl(octyl)amino]hexanoic acid;methanol?
The InChIKey is XOISGEDWTXQFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO3.CH4O/c1-4-5-6-7-8-9-12-17(3)13-10-11-15(18)14(2)16(19)20;1-2/h14-15,18H,4-13H2,1-3H3,(H,19,20);2H,1H3.
What are the key properties of 3-hydroxy-2-methyl-6-[methyl(octyl)amino]hexanoic acid;methanol?
3-hydroxy-2-methyl-6-[methyl(octyl)amino]hexanoic acid;methanol has a molecular weight of 319.49 g/mol, XLogP of 2.75, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-6-[methyl(octyl)amino]hexanoic acid;methanol is sourced from PubChem (CID 170620165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).