N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-octylhenicosanamide

C33H67NO4 — CID 54024480

IUPACN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-octylhenicosanamide
SMILESCCCCCCCCCCCCCCCCCCCC(CCCCCCCC)C(=O)NC(CO)(CO)CO
InChIInChI=1S/C33H67NO4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-31(26-24-22-10-8-6-4-2)32(38)34-33(28-35,29-36)30-37/h31,35-37H,3-30H2,1-2H3,(H,34,38)
InChIKeyLBFJGQYLWGAECJ-UHFFFAOYSA-N
MW541.90 g/mol
LogP8.23
Rot. Bonds30

About N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-octylhenicosanamide

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-octylhenicosanamide (PubChem CID 54024480) has the molecular formula C33H67NO4 and a molecular weight of 541.90 g/mol. Its IUPAC name is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-octylhenicosanamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-octylhenicosanamide
PubChem CID54024480
Molecular FormulaC33H67NO4
Molecular Weight541.90 g/mol
Exact Mass541.51
IUPAC NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-octylhenicosanamide
SMILESCCCCCCCCCCCCCCCCCCCC(CCCCCCCC)C(=O)NC(CO)(CO)CO
InChIInChI=1S/C33H67NO4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-31(26-24-22-10-8-6-4-2)32(38)34-33(28-35,29-36)30-37/h31,35-37H,3-30H2,1-2H3,(H,34,38)
InChIKeyLBFJGQYLWGAECJ-UHFFFAOYSA-N
XLogP8.23
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.90
LogP ≤ 58.23
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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Related Compounds

CID 13410460
CID 13410460
CID 45928
CID 45928
CID 13932047
CID 13932047
CID 102413368
CID 102413368
CID 162927990
CID 162927990
CID 110194
CID 110194
CID 5001510
CID 5001510
CID 87416205
CID 87416205
CID 3015603
CID 3015603
CID 101140783
CID 101140783
CID 129824840
CID 129824840
CID 91878
CID 91878

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-octylhenicosanamide?
The IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-octylhenicosanamide (CID 54024480) is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-octylhenicosanamide.
What is the SMILES notation for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-octylhenicosanamide?
The canonical SMILES for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-octylhenicosanamide is CCCCCCCCCCCCCCCCCCCC(CCCCCCCC)C(=O)NC(CO)(CO)CO.
What is the InChIKey of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-octylhenicosanamide?
The InChIKey is LBFJGQYLWGAECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H67NO4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-31(26-24-22-10-8-6-4-2)32(38)34-33(28-35,29-36)30-37/h31,35-37H,3-30H2,1-2H3,(H,34,38).
What are the key properties of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-octylhenicosanamide?
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-octylhenicosanamide has a molecular weight of 541.90 g/mol, XLogP of 8.23, 30 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-octylhenicosanamide is sourced from PubChem (CID 54024480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).