N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]tricosanamide

C38H73NO3 — CID 138316534

IUPACN-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]tricosanamide
SMILESCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H73NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-14-12-10-8-6-4-2/h14,25,31,33,36-37,40-41H,3-13,15-24,26-30,32,34-35H2,1-2H3,(H,39,42)/b25-14+,33-31+
InChIKeyZSJMELIYGMLDEW-BJPCGIFGSA-N
MW592.01 g/mol
LogP10.90
Rot. Bonds33

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

N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]tricosanamide (PubChem CID 138316534) has the molecular formula C38H73NO3 and a molecular weight of 592.01 g/mol. Its IUPAC name is N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]tricosanamide.

Molecular Properties

Compound NameN-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]tricosanamide
PubChem CID138316534
Molecular FormulaC38H73NO3
Molecular Weight592.01 g/mol
Exact Mass591.56
IUPAC NameN-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]tricosanamide
SMILESCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H73NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-14-12-10-8-6-4-2/h14,25,31,33,36-37,40-41H,3-13,15-24,26-30,32,34-35H2,1-2H3,(H,39,42)/b25-14+,33-31+
InChIKeyZSJMELIYGMLDEW-BJPCGIFGSA-N
XLogP10.90
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.01
LogP ≤ 510.90
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-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,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

Frequently Asked Questions

What is the IUPAC name of N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]tricosanamide?
The IUPAC name of N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]tricosanamide (CID 138316534) is N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]tricosanamide.
What is the SMILES notation for N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]tricosanamide?
The canonical SMILES for N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]tricosanamide is CCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]tricosanamide?
The InChIKey is ZSJMELIYGMLDEW-BJPCGIFGSA-N. The full InChI is InChI=1S/C38H73NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-14-12-10-8-6-4-2/h14,25,31,33,36-37,40-41H,3-13,15-24,26-30,32,34-35H2,1-2H3,(H,39,42)/b25-14+,33-31+.
What are the key properties of N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]tricosanamide?
N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]tricosanamide has a molecular weight of 592.01 g/mol, XLogP of 10.90, 33 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-dihydroxypentadeca-4,8-dien-2-yl]tricosanamide is sourced from PubChem (CID 138316534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).