(Z)-N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]octacos-13-enamide

C53H99NO3 — CID 138206872

IUPAC(Z)-N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]octacos-13-enamide
SMILESCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCCCCCC
InChIInChI=1S/C53H99NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-31-33-35-37-39-41-43-45-47-49-53(57)54-51(50-55)52(56)48-46-44-42-40-38-36-34-32-30-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,30,32,38,40,46,48,51-52,55-56H,3-26,29,31,33-37,39,41-45,47,49-50H2,1-2H3,(H,54,57)/b28-27-,32-30+,40-38+,48-46+
InChIKeyLWPOFSBRPAOARK-CRKOEAFUSA-N
MW798.38 g/mol
LogP16.30
Rot. Bonds46

About (Z)-N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]octacos-13-enamide

(Z)-N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]octacos-13-enamide (PubChem CID 138206872) has the molecular formula C53H99NO3 and a molecular weight of 798.38 g/mol. Its IUPAC name is (Z)-N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]octacos-13-enamide.

Molecular Properties

Compound Name(Z)-N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]octacos-13-enamide
PubChem CID138206872
Molecular FormulaC53H99NO3
Molecular Weight798.38 g/mol
Exact Mass797.76
IUPAC Name(Z)-N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]octacos-13-enamide
SMILESCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCCCCCC
InChIInChI=1S/C53H99NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-31-33-35-37-39-41-43-45-47-49-53(57)54-51(50-55)52(56)48-46-44-42-40-38-36-34-32-30-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,30,32,38,40,46,48,51-52,55-56H,3-26,29,31,33-37,39,41-45,47,49-50H2,1-2H3,(H,54,57)/b28-27-,32-30+,40-38+,48-46+
InChIKeyLWPOFSBRPAOARK-CRKOEAFUSA-N
XLogP16.30
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds46
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.38
LogP ≤ 516.30
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 (Z)-N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]octacos-13-enamide with MolForge

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Related Compounds

N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]pentadecanamide
CID 138193133
N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]octadecanamide
CID 138175172
N-[(4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]hentetracontanamide
CID 164508660
(Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]pentadec-9-enamide
CID 138282094
(Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]hexatriacont-21-enamide
CID 138252038
N-[(4E,8E)-1,3-dihydroxytricosa-4,8-dien-2-yl]tetratriacontanamide
CID 138147425
(Z)-N-[(4E,8E)-1,3-dihydroxypentacosa-4,8-dien-2-yl]octacos-13-enamide
CID 138209046
N-[(2S,3R,4E,8E)-1,3-dihydroxynonadeca-4,8-dien-2-yl]octadecanamide
CID 134766517
(E)-N-[(2S,3R,4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]tetracos-15-enamide
CID 134778990
N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]tetradecanamide
CID 138215628
(E)-N-[(2S,3R,4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]heptadec-9-enamide
CID 134741104
N-[(4E,8E)-1,3-dihydroxynonacosa-4,8-dien-2-yl]octacosanamide
CID 138155935

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]octacos-13-enamide?
The IUPAC name of (Z)-N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]octacos-13-enamide (CID 138206872) is (Z)-N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]octacos-13-enamide.
What is the SMILES notation for (Z)-N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]octacos-13-enamide?
The canonical SMILES for (Z)-N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]octacos-13-enamide is CCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]octacos-13-enamide?
The InChIKey is LWPOFSBRPAOARK-CRKOEAFUSA-N. The full InChI is InChI=1S/C53H99NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-31-33-35-37-39-41-43-45-47-49-53(57)54-51(50-55)52(56)48-46-44-42-40-38-36-34-32-30-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,30,32,38,40,46,48,51-52,55-56H,3-26,29,31,33-37,39,41-45,47,49-50H2,1-2H3,(H,54,57)/b28-27-,32-30+,40-38+,48-46+.
What are the key properties of (Z)-N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]octacos-13-enamide?
(Z)-N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]octacos-13-enamide has a molecular weight of 798.38 g/mol, XLogP of 16.30, 46 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]octacos-13-enamide is sourced from PubChem (CID 138206872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).