(Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]hexadec-7-enamide

C46H85NO3 — CID 138250339

IUPAC(Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]hexadec-7-enamide
SMILESCCCCCCCC/C=C\CCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H85NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-45(49)44(43-48)47-46(50)42-40-38-36-34-32-29-16-14-12-10-8-6-4-2/h26-27,29,31-33,39,41,44-45,48-49H,3-25,28,30,34-38,40,42-43H2,1-2H3,(H,47,50)/b27-26+,32-29-,33-31+,41-39+
InChIKeyRBQILHOMZDDUGP-KNBZRQAHSA-N
MW700.19 g/mol
LogP13.57
Rot. Bonds39

About (Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]hexadec-7-enamide

(Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]hexadec-7-enamide (PubChem CID 138250339) has the molecular formula C46H85NO3 and a molecular weight of 700.19 g/mol. Its IUPAC name is (Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]hexadec-7-enamide.

Molecular Properties

Compound Name(Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]hexadec-7-enamide
PubChem CID138250339
Molecular FormulaC46H85NO3
Molecular Weight700.19 g/mol
Exact Mass699.65
IUPAC Name(Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]hexadec-7-enamide
SMILESCCCCCCCC/C=C\CCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H85NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-45(49)44(43-48)47-46(50)42-40-38-36-34-32-29-16-14-12-10-8-6-4-2/h26-27,29,31-33,39,41,44-45,48-49H,3-25,28,30,34-38,40,42-43H2,1-2H3,(H,47,50)/b27-26+,32-29-,33-31+,41-39+
InChIKeyRBQILHOMZDDUGP-KNBZRQAHSA-N
XLogP13.57
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.19
LogP ≤ 513.57
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 (Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]hexadec-7-enamide?
The IUPAC name of (Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]hexadec-7-enamide (CID 138250339) is (Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]hexadec-7-enamide.
What is the SMILES notation for (Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]hexadec-7-enamide?
The canonical SMILES for (Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]hexadec-7-enamide is CCCCCCCC/C=C\CCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]hexadec-7-enamide?
The InChIKey is RBQILHOMZDDUGP-KNBZRQAHSA-N. The full InChI is InChI=1S/C46H85NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-45(49)44(43-48)47-46(50)42-40-38-36-34-32-29-16-14-12-10-8-6-4-2/h26-27,29,31-33,39,41,44-45,48-49H,3-25,28,30,34-38,40,42-43H2,1-2H3,(H,47,50)/b27-26+,32-29-,33-31+,41-39+.
What are the key properties of (Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]hexadec-7-enamide?
(Z)-N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]hexadec-7-enamide has a molecular weight of 700.19 g/mol, XLogP of 13.57, 39 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-dihydroxytriaconta-4,8,12-trien-2-yl]hexadec-7-enamide is sourced from PubChem (CID 138250339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).