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

C36H67NO4 — CID 138167355

IUPACN-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxyicosanamide
SMILESCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H67NO4/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-33(39)31-36(41)37-34(32-38)35(40)30-28-26-24-22-19-14-12-10-8-6-4-2/h8,10,19,22,28,30,33-35,38-40H,3-7,9,11-18,20-21,23-27,29,31-32H2,1-2H3,(H,37,41)/b10-8+,22-19+,30-28+
InChIKeyHEALWBKAUCHQPG-PZVIAVICSA-N
MW577.94 g/mol
LogP8.87
Rot. Bonds30

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

N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxyicosanamide (PubChem CID 138167355) has the molecular formula C36H67NO4 and a molecular weight of 577.94 g/mol. Its IUPAC name is N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxyicosanamide.

Molecular Properties

Compound NameN-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxyicosanamide
PubChem CID138167355
Molecular FormulaC36H67NO4
Molecular Weight577.94 g/mol
Exact Mass577.51
IUPAC NameN-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxyicosanamide
SMILESCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H67NO4/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-33(39)31-36(41)37-34(32-38)35(40)30-28-26-24-22-19-14-12-10-8-6-4-2/h8,10,19,22,28,30,33-35,38-40H,3-7,9,11-18,20-21,23-27,29,31-32H2,1-2H3,(H,37,41)/b10-8+,22-19+,30-28+
InChIKeyHEALWBKAUCHQPG-PZVIAVICSA-N
XLogP8.87
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.94
LogP ≤ 58.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxypentadecanamide
CID 138287191
(Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxynonacos-14-enamide
CID 138134708
(Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxydocos-11-enamide
CID 138137314
(Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxyhentriacont-16-enamide
CID 138248079
(Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxydotriacont-17-enamide
CID 138201043
(Z)-N-[(4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]-3-hydroxynonacos-14-enamide
CID 138195680
N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]-3-hydroxyoctatriacontanamide
CID 138163365
N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]-3-hydroxytetratriacontanamide
CID 138203659
(Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-3-hydroxydotetracont-21-enamide
CID 138310643
(Z)-N-[(4E,8E)-1,3-dihydroxynonadeca-4,8-dien-2-yl]-3-hydroxyicos-11-enamide
CID 138307666
N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]-3-hydroxytridecanamide
CID 138161140
N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-3-hydroxynonadecanamide
CID 138282243

Frequently Asked Questions

What is the IUPAC name of N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxyicosanamide?
The IUPAC name of N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxyicosanamide (CID 138167355) is N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxyicosanamide.
What is the SMILES notation for N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxyicosanamide?
The canonical SMILES for N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxyicosanamide is CCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxyicosanamide?
The InChIKey is HEALWBKAUCHQPG-PZVIAVICSA-N. The full InChI is InChI=1S/C36H67NO4/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-33(39)31-36(41)37-34(32-38)35(40)30-28-26-24-22-19-14-12-10-8-6-4-2/h8,10,19,22,28,30,33-35,38-40H,3-7,9,11-18,20-21,23-27,29,31-32H2,1-2H3,(H,37,41)/b10-8+,22-19+,30-28+.
What are the key properties of N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxyicosanamide?
N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxyicosanamide has a molecular weight of 577.94 g/mol, XLogP of 8.87, 30 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxyicosanamide is sourced from PubChem (CID 138167355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).