N-(1,3,4-trihydroxyoctadecan-2-yl)octadec-9-enamide

C36H71NO4 — CID 74945544

IUPACN-(1,3,4-trihydroxyoctadecan-2-yl)octadec-9-enamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C36H71NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,33-34,36,38-39,41H,3-16,19-32H2,1-2H3,(H,37,40)
InChIKeyATGQXSBKTQANOH-UHFFFAOYSA-N
MW581.97 g/mol
LogP9.31
Rot. Bonds32

About N-(1,3,4-trihydroxyoctadecan-2-yl)octadec-9-enamide

N-(1,3,4-trihydroxyoctadecan-2-yl)octadec-9-enamide (PubChem CID 74945544) has the molecular formula C36H71NO4 and a molecular weight of 581.97 g/mol. Its IUPAC name is N-(1,3,4-trihydroxyoctadecan-2-yl)octadec-9-enamide.

Molecular Properties

Compound NameN-(1,3,4-trihydroxyoctadecan-2-yl)octadec-9-enamide
PubChem CID74945544
Molecular FormulaC36H71NO4
Molecular Weight581.97 g/mol
Exact Mass581.54
IUPAC NameN-(1,3,4-trihydroxyoctadecan-2-yl)octadec-9-enamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C36H71NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,33-34,36,38-39,41H,3-16,19-32H2,1-2H3,(H,37,40)
InChIKeyATGQXSBKTQANOH-UHFFFAOYSA-N
XLogP9.31
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.97
LogP ≤ 59.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(1,3,4-trihydroxyoctadecan-2-yl)octadec-9-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3,4-trihydroxyoctadecan-2-yl)octadec-9-enamide?
The IUPAC name of N-(1,3,4-trihydroxyoctadecan-2-yl)octadec-9-enamide (CID 74945544) is N-(1,3,4-trihydroxyoctadecan-2-yl)octadec-9-enamide.
What is the SMILES notation for N-(1,3,4-trihydroxyoctadecan-2-yl)octadec-9-enamide?
The canonical SMILES for N-(1,3,4-trihydroxyoctadecan-2-yl)octadec-9-enamide is CCCCCCCCC=CCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC.
What is the InChIKey of N-(1,3,4-trihydroxyoctadecan-2-yl)octadec-9-enamide?
The InChIKey is ATGQXSBKTQANOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,33-34,36,38-39,41H,3-16,19-32H2,1-2H3,(H,37,40).
What are the key properties of N-(1,3,4-trihydroxyoctadecan-2-yl)octadec-9-enamide?
N-(1,3,4-trihydroxyoctadecan-2-yl)octadec-9-enamide has a molecular weight of 581.97 g/mol, XLogP of 9.31, 32 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3,4-trihydroxyoctadecan-2-yl)octadec-9-enamide is sourced from PubChem (CID 74945544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).