N-[(E)-1,3-dihydroxytricos-4-en-2-yl]docosanamide

C45H89NO3 — CID 138129765

IUPACN-[(E)-1,3-dihydroxytricos-4-en-2-yl]docosanamide
SMILESCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H89NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45(49)46-43(42-47)44(48)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38,40,43-44,47-48H,3-37,39,41-42H2,1-2H3,(H,46,49)/b40-38+
InChIKeyBRNCKCIVATWSHE-OGSMZCTISA-N
MW692.21 g/mol
LogP13.85
Rot. Bonds41

About N-[(E)-1,3-dihydroxytricos-4-en-2-yl]docosanamide

N-[(E)-1,3-dihydroxytricos-4-en-2-yl]docosanamide (PubChem CID 138129765) has the molecular formula C45H89NO3 and a molecular weight of 692.21 g/mol. Its IUPAC name is N-[(E)-1,3-dihydroxytricos-4-en-2-yl]docosanamide.

Molecular Properties

Compound NameN-[(E)-1,3-dihydroxytricos-4-en-2-yl]docosanamide
PubChem CID138129765
Molecular FormulaC45H89NO3
Molecular Weight692.21 g/mol
Exact Mass691.68
IUPAC NameN-[(E)-1,3-dihydroxytricos-4-en-2-yl]docosanamide
SMILESCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H89NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45(49)46-43(42-47)44(48)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38,40,43-44,47-48H,3-37,39,41-42H2,1-2H3,(H,46,49)/b40-38+
InChIKeyBRNCKCIVATWSHE-OGSMZCTISA-N
XLogP13.85
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds41
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.21
LogP ≤ 513.85
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-dihydroxytricos-4-en-2-yl]docosanamide?
The IUPAC name of N-[(E)-1,3-dihydroxytricos-4-en-2-yl]docosanamide (CID 138129765) is N-[(E)-1,3-dihydroxytricos-4-en-2-yl]docosanamide.
What is the SMILES notation for N-[(E)-1,3-dihydroxytricos-4-en-2-yl]docosanamide?
The canonical SMILES for N-[(E)-1,3-dihydroxytricos-4-en-2-yl]docosanamide is CCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E)-1,3-dihydroxytricos-4-en-2-yl]docosanamide?
The InChIKey is BRNCKCIVATWSHE-OGSMZCTISA-N. The full InChI is InChI=1S/C45H89NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45(49)46-43(42-47)44(48)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38,40,43-44,47-48H,3-37,39,41-42H2,1-2H3,(H,46,49)/b40-38+.
What are the key properties of N-[(E)-1,3-dihydroxytricos-4-en-2-yl]docosanamide?
N-[(E)-1,3-dihydroxytricos-4-en-2-yl]docosanamide has a molecular weight of 692.21 g/mol, XLogP of 13.85, 41 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-dihydroxytricos-4-en-2-yl]docosanamide is sourced from PubChem (CID 138129765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).