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

C31H57NO4 — CID 138287191

IUPACN-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxypentadecanamide
SMILESCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCC
InChIInChI=1S/C31H57NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(35)29(27-33)32-31(36)26-28(34)24-22-20-18-16-14-12-10-8-6-4-2/h7,9,15,17,23,25,28-30,33-35H,3-6,8,10-14,16,18-22,24,26-27H2,1-2H3,(H,32,36)/b9-7+,17-15+,25-23+
InChIKeyWFFMMPKGBWPBCZ-NJHHLGBZSA-N
MW507.80 g/mol
LogP6.92
Rot. Bonds25

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

N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxypentadecanamide (PubChem CID 138287191) has the molecular formula C31H57NO4 and a molecular weight of 507.80 g/mol. Its IUPAC name is N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxypentadecanamide.

Molecular Properties

Compound NameN-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxypentadecanamide
PubChem CID138287191
Molecular FormulaC31H57NO4
Molecular Weight507.80 g/mol
Exact Mass507.43
IUPAC NameN-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxypentadecanamide
SMILESCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCC
InChIInChI=1S/C31H57NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(35)29(27-33)32-31(36)26-28(34)24-22-20-18-16-14-12-10-8-6-4-2/h7,9,15,17,23,25,28-30,33-35H,3-6,8,10-14,16,18-22,24,26-27H2,1-2H3,(H,32,36)/b9-7+,17-15+,25-23+
InChIKeyWFFMMPKGBWPBCZ-NJHHLGBZSA-N
XLogP6.92
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.80
LogP ≤ 56.92
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-hydroxyicosanamide
CID 138167355
(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
(Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexacosa-4,8,12-trien-2-yl]-3-hydroxypentatriacont-20-enamide
CID 138294574
N-[(4E,8E,12E)-1,3-dihydroxyheptacosa-4,8,12-trien-2-yl]-3-hydroxydocosanamide
CID 138238104

Frequently Asked Questions

What is the IUPAC name of N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxypentadecanamide?
The IUPAC name of N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxypentadecanamide (CID 138287191) is N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxypentadecanamide.
What is the SMILES notation for N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxypentadecanamide?
The canonical SMILES for N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxypentadecanamide is CCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCC.
What is the InChIKey of N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxypentadecanamide?
The InChIKey is WFFMMPKGBWPBCZ-NJHHLGBZSA-N. The full InChI is InChI=1S/C31H57NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(35)29(27-33)32-31(36)26-28(34)24-22-20-18-16-14-12-10-8-6-4-2/h7,9,15,17,23,25,28-30,33-35H,3-6,8,10-14,16,18-22,24,26-27H2,1-2H3,(H,32,36)/b9-7+,17-15+,25-23+.
What are the key properties of N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxypentadecanamide?
N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxypentadecanamide has a molecular weight of 507.80 g/mol, XLogP of 6.92, 25 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-hydroxypentadecanamide is sourced from PubChem (CID 138287191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).