N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]octadecanamide

C46H89NO3 — CID 138175172

IUPACN-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H89NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-45(49)44(43-48)47-46(50)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h31,33,39,41,44-45,48-49H,3-30,32,34-38,40,42-43H2,1-2H3,(H,47,50)/b33-31+,41-39+
InChIKeyICHHCOORXJILOV-AVKVGXGOSA-N
MW704.22 g/mol
LogP14.02
Rot. Bonds41

About N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]octadecanamide

N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]octadecanamide (PubChem CID 138175172) has the molecular formula C46H89NO3 and a molecular weight of 704.22 g/mol. Its IUPAC name is N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]octadecanamide.

Molecular Properties

Compound NameN-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]octadecanamide
PubChem CID138175172
Molecular FormulaC46H89NO3
Molecular Weight704.22 g/mol
Exact Mass703.68
IUPAC NameN-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H89NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-45(49)44(43-48)47-46(50)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h31,33,39,41,44-45,48-49H,3-30,32,34-38,40,42-43H2,1-2H3,(H,47,50)/b33-31+,41-39+
InChIKeyICHHCOORXJILOV-AVKVGXGOSA-N
XLogP14.02
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds41
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.22
LogP ≤ 514.02
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-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]pentadecanamide
CID 138193133
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,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]octacos-13-enamide
CID 138206872
(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 N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]octadecanamide?
The IUPAC name of N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]octadecanamide (CID 138175172) is N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]octadecanamide.
What is the SMILES notation for N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]octadecanamide?
The canonical SMILES for N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]octadecanamide is CCCCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]octadecanamide?
The InChIKey is ICHHCOORXJILOV-AVKVGXGOSA-N. The full InChI is InChI=1S/C46H89NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-45(49)44(43-48)47-46(50)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h31,33,39,41,44-45,48-49H,3-30,32,34-38,40,42-43H2,1-2H3,(H,47,50)/b33-31+,41-39+.
What are the key properties of N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]octadecanamide?
N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]octadecanamide has a molecular weight of 704.22 g/mol, XLogP of 14.02, 41 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]octadecanamide is sourced from PubChem (CID 138175172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).