2-hydroxy-3-(hydroxymethyl)-N-(3-hydroxypropyl)-3,4,4-trimethyldocosanamide

C29H59NO4 — CID 23186431

IUPAC2-hydroxy-3-(hydroxymethyl)-N-(3-hydroxypropyl)-3,4,4-trimethyldocosanamide
SMILESCCCCCCCCCCCCCCCCCCC(C)(C)C(C)(CO)C(O)C(=O)NCCCO
InChIInChI=1S/C29H59NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-28(2,3)29(4,25-32)26(33)27(34)30-23-21-24-31/h26,31-33H,5-25H2,1-4H3,(H,30,34)
InChIKeyLXZMTKMRVSNUPP-UHFFFAOYSA-N
MW485.79 g/mol
LogP6.52
Rot. Bonds24

About 2-hydroxy-3-(hydroxymethyl)-N-(3-hydroxypropyl)-3,4,4-trimethyldocosanamide

2-hydroxy-3-(hydroxymethyl)-N-(3-hydroxypropyl)-3,4,4-trimethyldocosanamide (PubChem CID 23186431) has the molecular formula C29H59NO4 and a molecular weight of 485.79 g/mol. Its IUPAC name is 2-hydroxy-3-(hydroxymethyl)-N-(3-hydroxypropyl)-3,4,4-trimethyldocosanamide.

Molecular Properties

Compound Name2-hydroxy-3-(hydroxymethyl)-N-(3-hydroxypropyl)-3,4,4-trimethyldocosanamide
PubChem CID23186431
Molecular FormulaC29H59NO4
Molecular Weight485.79 g/mol
Exact Mass485.44
IUPAC Name2-hydroxy-3-(hydroxymethyl)-N-(3-hydroxypropyl)-3,4,4-trimethyldocosanamide
SMILESCCCCCCCCCCCCCCCCCCC(C)(C)C(C)(CO)C(O)C(=O)NCCCO
InChIInChI=1S/C29H59NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-28(2,3)29(4,25-32)26(33)27(34)30-23-21-24-31/h26,31-33H,5-25H2,1-4H3,(H,30,34)
InChIKeyLXZMTKMRVSNUPP-UHFFFAOYSA-N
XLogP6.52
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.79
LogP ≤ 56.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(hydroxymethyl)-N-(3-hydroxypropyl)-3,4,4-trimethyldocosanamide?
The IUPAC name of 2-hydroxy-3-(hydroxymethyl)-N-(3-hydroxypropyl)-3,4,4-trimethyldocosanamide (CID 23186431) is 2-hydroxy-3-(hydroxymethyl)-N-(3-hydroxypropyl)-3,4,4-trimethyldocosanamide.
What is the SMILES notation for 2-hydroxy-3-(hydroxymethyl)-N-(3-hydroxypropyl)-3,4,4-trimethyldocosanamide?
The canonical SMILES for 2-hydroxy-3-(hydroxymethyl)-N-(3-hydroxypropyl)-3,4,4-trimethyldocosanamide is CCCCCCCCCCCCCCCCCCC(C)(C)C(C)(CO)C(O)C(=O)NCCCO.
What is the InChIKey of 2-hydroxy-3-(hydroxymethyl)-N-(3-hydroxypropyl)-3,4,4-trimethyldocosanamide?
The InChIKey is LXZMTKMRVSNUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H59NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-28(2,3)29(4,25-32)26(33)27(34)30-23-21-24-31/h26,31-33H,5-25H2,1-4H3,(H,30,34).
What are the key properties of 2-hydroxy-3-(hydroxymethyl)-N-(3-hydroxypropyl)-3,4,4-trimethyldocosanamide?
2-hydroxy-3-(hydroxymethyl)-N-(3-hydroxypropyl)-3,4,4-trimethyldocosanamide has a molecular weight of 485.79 g/mol, XLogP of 6.52, 24 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(hydroxymethyl)-N-(3-hydroxypropyl)-3,4,4-trimethyldocosanamide is sourced from PubChem (CID 23186431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).