N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-methylpropanamide

C22H43NO3 — CID 118218148

IUPACN-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-methylpropanamide
SMILESCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)C(C)C
InChIInChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)20(18-24)23-22(26)19(2)3/h16-17,19-21,24-25H,4-15,18H2,1-3H3,(H,23,26)/b17-16+
InChIKeyVSYKDPHICQVBIQ-WUKNDPDISA-N
MW369.59 g/mol
LogP4.74
Rot. Bonds17

About N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-methylpropanamide

N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-methylpropanamide (PubChem CID 118218148) has the molecular formula C22H43NO3 and a molecular weight of 369.59 g/mol. Its IUPAC name is N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-methylpropanamide
PubChem CID118218148
Molecular FormulaC22H43NO3
Molecular Weight369.59 g/mol
Exact Mass369.32
IUPAC NameN-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-methylpropanamide
SMILESCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)C(C)C
InChIInChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)20(18-24)23-22(26)19(2)3/h16-17,19-21,24-25H,4-15,18H2,1-3H3,(H,23,26)/b17-16+
InChIKeyVSYKDPHICQVBIQ-WUKNDPDISA-N
XLogP4.74
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.59
LogP ≤ 54.74
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'}

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Related Compounds

N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxypropanamide
CID 167219709
N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]-2-hydroxyoctatriacontanamide
CID 138211529
N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxyhexadecanamide
CID 10209553
N-(1,3-dihydroxyicos-4-en-2-yl)-2-hydroxytetracosanamide
CID 73178599
N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]-2-hydroxyhenicosanamide
CID 138191878
N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadecanamide
CID 138263978
N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxydotetracontanamide
CID 138146191
N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyheptadecanamide
CID 138304269
N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-2-hydroxyheptacosanamide
CID 138300247
N-[(E)-1,3-dihydroxyicos-4-en-2-yl]-2-hydroxytetracontanamide
CID 138208098
N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-2-hydroxytetracosanamide
CID 138212279
N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]-2-hydroxypentadecanamide
CID 138220122

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-methylpropanamide?
The IUPAC name of N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-methylpropanamide (CID 118218148) is N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-methylpropanamide is CCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)C(C)C.
What is the InChIKey of N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-methylpropanamide?
The InChIKey is VSYKDPHICQVBIQ-WUKNDPDISA-N. The full InChI is InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)20(18-24)23-22(26)19(2)3/h16-17,19-21,24-25H,4-15,18H2,1-3H3,(H,23,26)/b17-16+.
What are the key properties of N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-methylpropanamide?
N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-methylpropanamide has a molecular weight of 369.59 g/mol, XLogP of 4.74, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-methylpropanamide is sourced from PubChem (CID 118218148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).