4-hydroxy-2-methyl-N,N-dioctadecylbutanamide

C41H83NO2 — CID 21362214

IUPAC4-hydroxy-2-methyl-N,N-dioctadecylbutanamide
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)C(C)CCO
InChIInChI=1S/C41H83NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-42(41(44)40(3)36-39-43)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h40,43H,4-39H2,1-3H3
InChIKeyYYHGHPFHAJZYOQ-UHFFFAOYSA-N
MW622.12 g/mol
LogP13.36
Rot. Bonds37

About 4-hydroxy-2-methyl-N,N-dioctadecylbutanamide

4-hydroxy-2-methyl-N,N-dioctadecylbutanamide (PubChem CID 21362214) has the molecular formula C41H83NO2 and a molecular weight of 622.12 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-N,N-dioctadecylbutanamide.

Molecular Properties

Compound Name4-hydroxy-2-methyl-N,N-dioctadecylbutanamide
PubChem CID21362214
Molecular FormulaC41H83NO2
Molecular Weight622.12 g/mol
Exact Mass621.64
IUPAC Name4-hydroxy-2-methyl-N,N-dioctadecylbutanamide
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)C(C)CCO
InChIInChI=1S/C41H83NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-42(41(44)40(3)36-39-43)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h40,43H,4-39H2,1-3H3
InChIKeyYYHGHPFHAJZYOQ-UHFFFAOYSA-N
XLogP13.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.12
LogP ≤ 513.36
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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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-N,N-dioctadecylbutanamide?
The IUPAC name of 4-hydroxy-2-methyl-N,N-dioctadecylbutanamide (CID 21362214) is 4-hydroxy-2-methyl-N,N-dioctadecylbutanamide.
What is the SMILES notation for 4-hydroxy-2-methyl-N,N-dioctadecylbutanamide?
The canonical SMILES for 4-hydroxy-2-methyl-N,N-dioctadecylbutanamide is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)C(C)CCO.
What is the InChIKey of 4-hydroxy-2-methyl-N,N-dioctadecylbutanamide?
The InChIKey is YYHGHPFHAJZYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H83NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-42(41(44)40(3)36-39-43)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h40,43H,4-39H2,1-3H3.
What are the key properties of 4-hydroxy-2-methyl-N,N-dioctadecylbutanamide?
4-hydroxy-2-methyl-N,N-dioctadecylbutanamide has a molecular weight of 622.12 g/mol, XLogP of 13.36, 37 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methyl-N,N-dioctadecylbutanamide is sourced from PubChem (CID 21362214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).