N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]heptadecanamide

C43H83NO3 — CID 138118934

IUPACN-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]heptadecanamide
SMILESCCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C43H83NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(46)41(40-45)44-43(47)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h28,30,36,38,41-42,45-46H,3-27,29,31-35,37,39-40H2,1-2H3,(H,44,47)/b30-28+,38-36+
InChIKeyAJVSHICMWBGJMG-INARCNGISA-N
MW662.14 g/mol
LogP12.85
Rot. Bonds38

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

N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]heptadecanamide (PubChem CID 138118934) has the molecular formula C43H83NO3 and a molecular weight of 662.14 g/mol. Its IUPAC name is N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]heptadecanamide.

Molecular Properties

Compound NameN-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]heptadecanamide
PubChem CID138118934
Molecular FormulaC43H83NO3
Molecular Weight662.14 g/mol
Exact Mass661.64
IUPAC NameN-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]heptadecanamide
SMILESCCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C43H83NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(46)41(40-45)44-43(47)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h28,30,36,38,41-42,45-46H,3-27,29,31-35,37,39-40H2,1-2H3,(H,44,47)/b30-28+,38-36+
InChIKeyAJVSHICMWBGJMG-INARCNGISA-N
XLogP12.85
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.14
LogP ≤ 512.85
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-[(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-dihydroxyhexacosa-4,8-dien-2-yl]heptadecanamide?
The IUPAC name of N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]heptadecanamide (CID 138118934) is N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]heptadecanamide.
What is the SMILES notation for N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]heptadecanamide?
The canonical SMILES for N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]heptadecanamide is CCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]heptadecanamide?
The InChIKey is AJVSHICMWBGJMG-INARCNGISA-N. The full InChI is InChI=1S/C43H83NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(46)41(40-45)44-43(47)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h28,30,36,38,41-42,45-46H,3-27,29,31-35,37,39-40H2,1-2H3,(H,44,47)/b30-28+,38-36+.
What are the key properties of N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]heptadecanamide?
N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]heptadecanamide has a molecular weight of 662.14 g/mol, XLogP of 12.85, 38 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-dihydroxyhexacosa-4,8-dien-2-yl]heptadecanamide is sourced from PubChem (CID 138118934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).