12-hydroxy-N-(1-hydroxypropan-2-yl)octadec-9-enamide

C21H41NO3 — CID 76541648

IUPAC12-hydroxy-N-(1-hydroxypropan-2-yl)octadec-9-enamide
SMILESCCCCCCC(O)CC=CCCCCCCCC(=O)NC(C)CO
InChIInChI=1S/C21H41NO3/c1-3-4-5-12-15-20(24)16-13-10-8-6-7-9-11-14-17-21(25)22-19(2)18-23/h10,13,19-20,23-24H,3-9,11-12,14-18H2,1-2H3,(H,22,25)
InChIKeyWTVHMZGCRKOVNU-UHFFFAOYSA-N
MW355.56 g/mol
LogP4.49
Rot. Bonds17

About 12-hydroxy-N-(1-hydroxypropan-2-yl)octadec-9-enamide

12-hydroxy-N-(1-hydroxypropan-2-yl)octadec-9-enamide (PubChem CID 76541648) has the molecular formula C21H41NO3 and a molecular weight of 355.56 g/mol. Its IUPAC name is 12-hydroxy-N-(1-hydroxypropan-2-yl)octadec-9-enamide.

Molecular Properties

Compound Name12-hydroxy-N-(1-hydroxypropan-2-yl)octadec-9-enamide
PubChem CID76541648
Molecular FormulaC21H41NO3
Molecular Weight355.56 g/mol
Exact Mass355.31
IUPAC Name12-hydroxy-N-(1-hydroxypropan-2-yl)octadec-9-enamide
SMILESCCCCCCC(O)CC=CCCCCCCCC(=O)NC(C)CO
InChIInChI=1S/C21H41NO3/c1-3-4-5-12-15-20(24)16-13-10-8-6-7-9-11-14-17-21(25)22-19(2)18-23/h10,13,19-20,23-24H,3-9,11-12,14-18H2,1-2H3,(H,22,25)
InChIKeyWTVHMZGCRKOVNU-UHFFFAOYSA-N
XLogP4.49
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.56
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 12-hydroxy-N-(1-hydroxypropan-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 12-hydroxy-N-(1-hydroxypropan-2-yl)octadec-9-enamide?
The IUPAC name of 12-hydroxy-N-(1-hydroxypropan-2-yl)octadec-9-enamide (CID 76541648) is 12-hydroxy-N-(1-hydroxypropan-2-yl)octadec-9-enamide.
What is the SMILES notation for 12-hydroxy-N-(1-hydroxypropan-2-yl)octadec-9-enamide?
The canonical SMILES for 12-hydroxy-N-(1-hydroxypropan-2-yl)octadec-9-enamide is CCCCCCC(O)CC=CCCCCCCCC(=O)NC(C)CO.
What is the InChIKey of 12-hydroxy-N-(1-hydroxypropan-2-yl)octadec-9-enamide?
The InChIKey is WTVHMZGCRKOVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO3/c1-3-4-5-12-15-20(24)16-13-10-8-6-7-9-11-14-17-21(25)22-19(2)18-23/h10,13,19-20,23-24H,3-9,11-12,14-18H2,1-2H3,(H,22,25).
What are the key properties of 12-hydroxy-N-(1-hydroxypropan-2-yl)octadec-9-enamide?
12-hydroxy-N-(1-hydroxypropan-2-yl)octadec-9-enamide has a molecular weight of 355.56 g/mol, XLogP of 4.49, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxy-N-(1-hydroxypropan-2-yl)octadec-9-enamide is sourced from PubChem (CID 76541648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).