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

C59H117NO4 — CID 138244291

IUPACN-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyhexatriacontanamide
SMILESCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C59H117NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-58(63)59(64)60-56(55-61)57(62)53-51-49-47-45-43-41-39-37-22-20-18-16-14-12-10-8-6-4-2/h51,53,56-58,61-63H,3-50,52,54-55H2,1-2H3,(H,60,64)/b53-51+
InChIKeyQIWVKDXKCMFSPA-IWBYPAKCSA-N
MW904.59 g/mol
LogP18.29
Rot. Bonds55

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

N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyhexatriacontanamide (PubChem CID 138244291) has the molecular formula C59H117NO4 and a molecular weight of 904.59 g/mol. Its IUPAC name is N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyhexatriacontanamide.

Molecular Properties

Compound NameN-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyhexatriacontanamide
PubChem CID138244291
Molecular FormulaC59H117NO4
Molecular Weight904.59 g/mol
Exact Mass903.90
IUPAC NameN-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyhexatriacontanamide
SMILESCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C59H117NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-58(63)59(64)60-56(55-61)57(62)53-51-49-47-45-43-41-39-37-22-20-18-16-14-12-10-8-6-4-2/h51,53,56-58,61-63H,3-50,52,54-55H2,1-2H3,(H,60,64)/b53-51+
InChIKeyQIWVKDXKCMFSPA-IWBYPAKCSA-N
XLogP18.29
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds55
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.59
LogP ≤ 518.29
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'}

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Related Compounds

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-dihydroxypentadec-4-en-2-yl]-2-hydroxypentadecanamide
CID 138161293
N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]-2-hydroxydotetracontanamide
CID 138123356
N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-2-hydroxynonadecanamide
CID 138171977
N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-2-hydroxydotriacontanamide
CID 138179733
N-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]-2-hydroxyoctacosanamide
CID 138223988
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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyhexatriacontanamide?
The IUPAC name of N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyhexatriacontanamide (CID 138244291) is N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyhexatriacontanamide.
What is the SMILES notation for N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyhexatriacontanamide?
The canonical SMILES for N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyhexatriacontanamide is CCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyhexatriacontanamide?
The InChIKey is QIWVKDXKCMFSPA-IWBYPAKCSA-N. The full InChI is InChI=1S/C59H117NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-58(63)59(64)60-56(55-61)57(62)53-51-49-47-45-43-41-39-37-22-20-18-16-14-12-10-8-6-4-2/h51,53,56-58,61-63H,3-50,52,54-55H2,1-2H3,(H,60,64)/b53-51+.
What are the key properties of N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyhexatriacontanamide?
N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyhexatriacontanamide has a molecular weight of 904.59 g/mol, XLogP of 18.29, 55 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyhexatriacontanamide is sourced from PubChem (CID 138244291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).