N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]octacosanamide

C49H93NO3 — CID 138294108

IUPACN-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]octacosanamide
SMILESCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H93NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-49(53)50-47(46-51)48(52)44-42-40-38-36-34-32-30-20-18-16-14-12-10-8-6-4-2/h18,20,34,36,42,44,47-48,51-52H,3-17,19,21-33,35,37-41,43,45-46H2,1-2H3,(H,50,53)/b20-18+,36-34+,44-42+
InChIKeyXBBBVMJCXMDFME-XUCSDBIJSA-N
MW744.29 g/mol
LogP14.97
Rot. Bonds43

About N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]octacosanamide

N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]octacosanamide (PubChem CID 138294108) has the molecular formula C49H93NO3 and a molecular weight of 744.29 g/mol. Its IUPAC name is N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]octacosanamide.

Molecular Properties

Compound NameN-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]octacosanamide
PubChem CID138294108
Molecular FormulaC49H93NO3
Molecular Weight744.29 g/mol
Exact Mass743.72
IUPAC NameN-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]octacosanamide
SMILESCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H93NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-49(53)50-47(46-51)48(52)44-42-40-38-36-34-32-30-20-18-16-14-12-10-8-6-4-2/h18,20,34,36,42,44,47-48,51-52H,3-17,19,21-33,35,37-41,43,45-46H2,1-2H3,(H,50,53)/b20-18+,36-34+,44-42+
InChIKeyXBBBVMJCXMDFME-XUCSDBIJSA-N
XLogP14.97
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds43
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.29
LogP ≤ 514.97
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,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]octacosanamide?
The IUPAC name of N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]octacosanamide (CID 138294108) is N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]octacosanamide.
What is the SMILES notation for N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]octacosanamide?
The canonical SMILES for N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]octacosanamide is CCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]octacosanamide?
The InChIKey is XBBBVMJCXMDFME-XUCSDBIJSA-N. The full InChI is InChI=1S/C49H93NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-49(53)50-47(46-51)48(52)44-42-40-38-36-34-32-30-20-18-16-14-12-10-8-6-4-2/h18,20,34,36,42,44,47-48,51-52H,3-17,19,21-33,35,37-41,43,45-46H2,1-2H3,(H,50,53)/b20-18+,36-34+,44-42+.
What are the key properties of N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]octacosanamide?
N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]octacosanamide has a molecular weight of 744.29 g/mol, XLogP of 14.97, 43 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]octacosanamide is sourced from PubChem (CID 138294108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).