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

C27H53NO3 — CID 162698850

IUPACN-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]nonanamide
SMILESCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCC
InChIInChI=1S/C27H53NO3/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-26(30)25(24-29)28-27(31)23-21-19-10-8-6-4-2/h20,22,25-26,29-30H,3-19,21,23-24H2,1-2H3,(H,28,31)/b22-20+
InChIKeyDLAFKIGLRBTACW-LSDHQDQOSA-N
MW439.73 g/mol
LogP6.83
Rot. Bonds23

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

N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]nonanamide (PubChem CID 162698850) has the molecular formula C27H53NO3 and a molecular weight of 439.73 g/mol. Its IUPAC name is N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]nonanamide.

Molecular Properties

Compound NameN-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]nonanamide
PubChem CID162698850
Molecular FormulaC27H53NO3
Molecular Weight439.73 g/mol
Exact Mass439.40
IUPAC NameN-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]nonanamide
SMILESCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCC
InChIInChI=1S/C27H53NO3/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-26(30)25(24-29)28-27(31)23-21-19-10-8-6-4-2/h20,22,25-26,29-30H,3-19,21,23-24H2,1-2H3,(H,28,31)/b22-20+
InChIKeyDLAFKIGLRBTACW-LSDHQDQOSA-N
XLogP6.83
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.73
LogP ≤ 56.83
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-dihydroxypentacos-4-en-2-yl]tetradecanamide
CID 138281491
N-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]docosanamide
CID 134784421
N-[(E)-1,3-dihydroxytricos-4-en-2-yl]hentriacontanamide
CID 138297744
N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotriacontanamide
CID 138274464
N-[(E)-1,3-dihydroxyicos-4-en-2-yl]docosanamide
CID 138313880
N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]octatriacontanamide
CID 138300915
N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]tricosanamide
CID 59982723
N-[(E,2S)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide
CID 171405887
N-[(E)-1,3-dihydroxydocos-4-en-2-yl]nonacosanamide
CID 138316257
N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tricosanamide
CID 138247219
N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]heptacosanamide
CID 138262706
N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]octadecanamide
CID 138264538

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]nonanamide?
The IUPAC name of N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]nonanamide (CID 162698850) is N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]nonanamide.
What is the SMILES notation for N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]nonanamide?
The canonical SMILES for N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]nonanamide is CCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCC.
What is the InChIKey of N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]nonanamide?
The InChIKey is DLAFKIGLRBTACW-LSDHQDQOSA-N. The full InChI is InChI=1S/C27H53NO3/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-26(30)25(24-29)28-27(31)23-21-19-10-8-6-4-2/h20,22,25-26,29-30H,3-19,21,23-24H2,1-2H3,(H,28,31)/b22-20+.
What are the key properties of N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]nonanamide?
N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]nonanamide has a molecular weight of 439.73 g/mol, XLogP of 6.83, 23 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]nonanamide is sourced from PubChem (CID 162698850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).