azane;2-(4-hydroxy-2-methylbutyl)octadecanoic acid

C23H49NO3 — CID 174875304

IUPACazane;2-(4-hydroxy-2-methylbutyl)octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(CC(C)CCO)C(=O)O.N
InChIInChI=1S/C23H46O3.H3N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23(25)26)20-21(2)18-19-24;/h21-22,24H,3-20H2,1-2H3,(H,25,26);1H3
InChIKeyZESYIFDJXLMKBH-UHFFFAOYSA-N
MW387.65 g/mol
LogP7.13
Rot. Bonds20

About azane;2-(4-hydroxy-2-methylbutyl)octadecanoic acid

azane;2-(4-hydroxy-2-methylbutyl)octadecanoic acid (PubChem CID 174875304) has the molecular formula C23H49NO3 and a molecular weight of 387.65 g/mol. Its IUPAC name is azane;2-(4-hydroxy-2-methylbutyl)octadecanoic acid.

Molecular Properties

Compound Nameazane;2-(4-hydroxy-2-methylbutyl)octadecanoic acid
PubChem CID174875304
Molecular FormulaC23H49NO3
Molecular Weight387.65 g/mol
Exact Mass387.37
IUPAC Nameazane;2-(4-hydroxy-2-methylbutyl)octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(CC(C)CCO)C(=O)O.N
InChIInChI=1S/C23H46O3.H3N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23(25)26)20-21(2)18-19-24;/h21-22,24H,3-20H2,1-2H3,(H,25,26);1H3
InChIKeyZESYIFDJXLMKBH-UHFFFAOYSA-N
XLogP7.13
TPSA92.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.65
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(2-methyloctyl)hexadecanoic acid
CID 174649727
2-butyl-4-methylundecanoic acid
CID 170848284
2-nonyl-4-tridecylpentanedioic acid
CID 87929882
2-(2-hydroxyethyl)tetradecanoic acid
CID 54117326
2-(2-hydroxyethyl)octadecanoic acid
CID 19915552
2-heptyl-4-methylhexadecanedioic acid
CID 174745209
2-(4-hydroxybutyl)octadecanoic acid
CID 88766543
2-hexadecyl-8-methylicosanoic acid
CID 87355804
2-(10-hydroxydecyl)icosanoic acid
CID 87534717
2-dodecyldotriacontanoic acid
CID 90853745
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654

Frequently Asked Questions

What is the IUPAC name of azane;2-(4-hydroxy-2-methylbutyl)octadecanoic acid?
The IUPAC name of azane;2-(4-hydroxy-2-methylbutyl)octadecanoic acid (CID 174875304) is azane;2-(4-hydroxy-2-methylbutyl)octadecanoic acid.
What is the SMILES notation for azane;2-(4-hydroxy-2-methylbutyl)octadecanoic acid?
The canonical SMILES for azane;2-(4-hydroxy-2-methylbutyl)octadecanoic acid is CCCCCCCCCCCCCCCCC(CC(C)CCO)C(=O)O.N.
What is the InChIKey of azane;2-(4-hydroxy-2-methylbutyl)octadecanoic acid?
The InChIKey is ZESYIFDJXLMKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O3.H3N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23(25)26)20-21(2)18-19-24;/h21-22,24H,3-20H2,1-2H3,(H,25,26);1H3.
What are the key properties of azane;2-(4-hydroxy-2-methylbutyl)octadecanoic acid?
azane;2-(4-hydroxy-2-methylbutyl)octadecanoic acid has a molecular weight of 387.65 g/mol, XLogP of 7.13, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-(4-hydroxy-2-methylbutyl)octadecanoic acid is sourced from PubChem (CID 174875304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).