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

C39H73NO3 — CID 138213463

IUPACN-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]hexadecanamide
SMILESCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H73NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-34-38(42)37(36-41)40-39(43)35-33-31-29-27-25-22-16-14-12-10-8-6-4-2/h19-20,24,26,32,34,37-38,41-42H,3-18,21-23,25,27-31,33,35-36H2,1-2H3,(H,40,43)/b20-19+,26-24+,34-32+
InChIKeyMQXZGOCAUMRXBW-HHVAZPFZSA-N
MW604.02 g/mol
LogP11.07
Rot. Bonds33

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

N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]hexadecanamide (PubChem CID 138213463) has the molecular formula C39H73NO3 and a molecular weight of 604.02 g/mol. Its IUPAC name is N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]hexadecanamide.

Molecular Properties

Compound NameN-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]hexadecanamide
PubChem CID138213463
Molecular FormulaC39H73NO3
Molecular Weight604.02 g/mol
Exact Mass603.56
IUPAC NameN-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]hexadecanamide
SMILESCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H73NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-34-38(42)37(36-41)40-39(43)35-33-31-29-27-25-22-16-14-12-10-8-6-4-2/h19-20,24,26,32,34,37-38,41-42H,3-18,21-23,25,27-31,33,35-36H2,1-2H3,(H,40,43)/b20-19+,26-24+,34-32+
InChIKeyMQXZGOCAUMRXBW-HHVAZPFZSA-N
XLogP11.07
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.02
LogP ≤ 511.07
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 N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]hexadecanamide?
The IUPAC name of N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]hexadecanamide (CID 138213463) is N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]hexadecanamide.
What is the SMILES notation for N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]hexadecanamide?
The canonical SMILES for N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]hexadecanamide is CCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]hexadecanamide?
The InChIKey is MQXZGOCAUMRXBW-HHVAZPFZSA-N. The full InChI is InChI=1S/C39H73NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-34-38(42)37(36-41)40-39(43)35-33-31-29-27-25-22-16-14-12-10-8-6-4-2/h19-20,24,26,32,34,37-38,41-42H,3-18,21-23,25,27-31,33,35-36H2,1-2H3,(H,40,43)/b20-19+,26-24+,34-32+.
What are the key properties of N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]hexadecanamide?
N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]hexadecanamide has a molecular weight of 604.02 g/mol, XLogP of 11.07, 33 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]hexadecanamide is sourced from PubChem (CID 138213463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).