(Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]nonadec-9-enamide

C43H79NO3 — CID 138315533

IUPAC(Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]nonadec-9-enamide
SMILESCCCCCCCCC/C=C\CCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCC
InChIInChI=1S/C43H79NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-42(46)41(40-45)44-43(47)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h20,22-23,25,28,30,36,38,41-42,45-46H,3-19,21,24,26-27,29,31-35,37,39-40H2,1-2H3,(H,44,47)/b23-22+,25-20-,30-28+,38-36+
InChIKeyZPGSPFBMGARINH-XEAWZBIRSA-N
MW658.11 g/mol
LogP12.40
Rot. Bonds36

About (Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]nonadec-9-enamide

(Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]nonadec-9-enamide (PubChem CID 138315533) has the molecular formula C43H79NO3 and a molecular weight of 658.11 g/mol. Its IUPAC name is (Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]nonadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]nonadec-9-enamide
PubChem CID138315533
Molecular FormulaC43H79NO3
Molecular Weight658.11 g/mol
Exact Mass657.61
IUPAC Name(Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]nonadec-9-enamide
SMILESCCCCCCCCC/C=C\CCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCC
InChIInChI=1S/C43H79NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-42(46)41(40-45)44-43(47)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h20,22-23,25,28,30,36,38,41-42,45-46H,3-19,21,24,26-27,29,31-35,37,39-40H2,1-2H3,(H,44,47)/b23-22+,25-20-,30-28+,38-36+
InChIKeyZPGSPFBMGARINH-XEAWZBIRSA-N
XLogP12.40
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.11
LogP ≤ 512.40
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-dihydroxytetracosa-4,8,12-trien-2-yl]nonadec-9-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,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 (Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]nonadec-9-enamide?
The IUPAC name of (Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]nonadec-9-enamide (CID 138315533) is (Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]nonadec-9-enamide.
What is the SMILES notation for (Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]nonadec-9-enamide?
The canonical SMILES for (Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]nonadec-9-enamide is CCCCCCCCC/C=C\CCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCC.
What is the InChIKey of (Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]nonadec-9-enamide?
The InChIKey is ZPGSPFBMGARINH-XEAWZBIRSA-N. The full InChI is InChI=1S/C43H79NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-42(46)41(40-45)44-43(47)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h20,22-23,25,28,30,36,38,41-42,45-46H,3-19,21,24,26-27,29,31-35,37,39-40H2,1-2H3,(H,44,47)/b23-22+,25-20-,30-28+,38-36+.
What are the key properties of (Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]nonadec-9-enamide?
(Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]nonadec-9-enamide has a molecular weight of 658.11 g/mol, XLogP of 12.40, 36 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-dihydroxytetracosa-4,8,12-trien-2-yl]nonadec-9-enamide is sourced from PubChem (CID 138315533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).