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

C45H85NO4 — CID 138125655

IUPACN-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-2-hydroxypentadecanamide
SMILESCCCCCCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCC
InChIInChI=1S/C45H85NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-43(48)42(41-47)46-45(50)44(49)40-38-36-34-32-29-14-12-10-8-6-4-2/h25-26,30-31,37,39,42-44,47-49H,3-24,27-29,32-36,38,40-41H2,1-2H3,(H,46,50)/b26-25+,31-30+,39-37+
InChIKeyBEUROLMAMKZUCP-PZXCIZMDSA-N
MW704.18 g/mol
LogP12.38
Rot. Bonds39

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

N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-2-hydroxypentadecanamide (PubChem CID 138125655) has the molecular formula C45H85NO4 and a molecular weight of 704.18 g/mol. Its IUPAC name is N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-2-hydroxypentadecanamide.

Molecular Properties

Compound NameN-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-2-hydroxypentadecanamide
PubChem CID138125655
Molecular FormulaC45H85NO4
Molecular Weight704.18 g/mol
Exact Mass703.65
IUPAC NameN-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-2-hydroxypentadecanamide
SMILESCCCCCCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCC
InChIInChI=1S/C45H85NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-43(48)42(41-47)46-45(50)44(49)40-38-36-34-32-29-14-12-10-8-6-4-2/h25-26,30-31,37,39,42-44,47-49H,3-24,27-29,32-36,38,40-41H2,1-2H3,(H,46,50)/b26-25+,31-30+,39-37+
InChIKeyBEUROLMAMKZUCP-PZXCIZMDSA-N
XLogP12.38
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.18
LogP ≤ 512.38
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)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]-2-hydroxytetracosanamide
CID 138182610
(Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctacosa-4,8,12-trien-2-yl]-2-hydroxytriacont-15-enamide
CID 138293629
N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-2-hydroxydodecanamide
CID 138121300
N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]-2-hydroxyoctacosanamide
CID 138217800
(Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]-2-hydroxytricos-11-enamide
CID 138144588
N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]-2-hydroxytridecanamide
CID 138151950
N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]-2-hydroxytetradecanamide
CID 138280878
N-[(4E,8E,12E)-1,3-dihydroxyicosa-4,8,12-trien-2-yl]-2-hydroxyhexadecanamide
CID 138268708
(Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-2-hydroxydocos-11-enamide
CID 138151787
N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytricosanamide
CID 138191293
N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]-2-hydroxypentacosanamide
CID 138121721
(Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytetracos-11-enamide
CID 138240888

Frequently Asked Questions

What is the IUPAC name of N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-2-hydroxypentadecanamide?
The IUPAC name of N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-2-hydroxypentadecanamide (CID 138125655) is N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-2-hydroxypentadecanamide.
What is the SMILES notation for N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-2-hydroxypentadecanamide?
The canonical SMILES for N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-2-hydroxypentadecanamide is CCCCCCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCC.
What is the InChIKey of N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-2-hydroxypentadecanamide?
The InChIKey is BEUROLMAMKZUCP-PZXCIZMDSA-N. The full InChI is InChI=1S/C45H85NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-43(48)42(41-47)46-45(50)44(49)40-38-36-34-32-29-14-12-10-8-6-4-2/h25-26,30-31,37,39,42-44,47-49H,3-24,27-29,32-36,38,40-41H2,1-2H3,(H,46,50)/b26-25+,31-30+,39-37+.
What are the key properties of N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-2-hydroxypentadecanamide?
N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-2-hydroxypentadecanamide has a molecular weight of 704.18 g/mol, XLogP of 12.38, 39 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-dihydroxytriaconta-4,8,12-trien-2-yl]-2-hydroxypentadecanamide is sourced from PubChem (CID 138125655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).