[(E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxoicos-11-en-3-yl] nonadecanoate

C55H107NO5 — CID 164505477

IUPAC[(E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxoicos-11-en-3-yl] nonadecanoate
SMILESCCCCCCCC/C=C/CCCCCCCC(CC(=O)NC(CO)C(O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H107NO5/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-48-55(60)61-51(46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2)49-54(59)56-52(50-57)53(58)47-44-41-38-35-31-21-18-15-12-9-6-3/h25,27,51-53,57-58H,4-24,26,28-50H2,1-3H3,(H,56,59)/b27-25+
InChIKeyZQBWYVYAMUDXBI-IMVLJIQESA-N
MW862.46 g/mol
LogP16.52
Rot. Bonds50

About [(E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxoicos-11-en-3-yl] nonadecanoate

[(E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxoicos-11-en-3-yl] nonadecanoate (PubChem CID 164505477) has the molecular formula C55H107NO5 and a molecular weight of 862.46 g/mol. Its IUPAC name is [(E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxoicos-11-en-3-yl] nonadecanoate.

Molecular Properties

Compound Name[(E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxoicos-11-en-3-yl] nonadecanoate
PubChem CID164505477
Molecular FormulaC55H107NO5
Molecular Weight862.46 g/mol
Exact Mass861.81
IUPAC Name[(E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxoicos-11-en-3-yl] nonadecanoate
SMILESCCCCCCCC/C=C/CCCCCCCC(CC(=O)NC(CO)C(O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H107NO5/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-48-55(60)61-51(46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2)49-54(59)56-52(50-57)53(58)47-44-41-38-35-31-21-18-15-12-9-6-3/h25,27,51-53,57-58H,4-24,26,28-50H2,1-3H3,(H,56,59)/b27-25+
InChIKeyZQBWYVYAMUDXBI-IMVLJIQESA-N
XLogP16.52
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds50
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.46
LogP ≤ 516.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxododecan-3-yl] (E)-docos-13-enoate
CID 164509024
[1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxodocosan-3-yl] (E)-icos-11-enoate
CID 164504599
[1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxododecan-3-yl] (Z)-heptadec-7-enoate
CID 164503097
[1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxododecan-3-yl] (Z)-tridec-9-enoate
CID 164503109
[1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (Z)-tridec-9-enoate
CID 164501331
[(E)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxodocos-13-en-3-yl] (11Z,14Z)-icosa-11,14-dienoate
CID 164509430
[(10Z,13Z,16Z)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxodocosa-10,13,16-trien-3-yl] tetradecanoate
CID 164507573
[1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (13Z,16Z)-docosa-13,16-dienoate
CID 164510323
[(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxotridec-9-en-3-yl] (10E,12E)-octadeca-10,12-dienoate
CID 164502239
[(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxohexadec-7-en-3-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 164501150
[(9E,11E,13E,15E)-1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] heptadecanoate
CID 164502714
[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate
CID 164502695

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxoicos-11-en-3-yl] nonadecanoate?
The IUPAC name of [(E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxoicos-11-en-3-yl] nonadecanoate (CID 164505477) is [(E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxoicos-11-en-3-yl] nonadecanoate.
What is the SMILES notation for [(E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxoicos-11-en-3-yl] nonadecanoate?
The canonical SMILES for [(E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxoicos-11-en-3-yl] nonadecanoate is CCCCCCCC/C=C/CCCCCCCC(CC(=O)NC(CO)C(O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxoicos-11-en-3-yl] nonadecanoate?
The InChIKey is ZQBWYVYAMUDXBI-IMVLJIQESA-N. The full InChI is InChI=1S/C55H107NO5/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-48-55(60)61-51(46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2)49-54(59)56-52(50-57)53(58)47-44-41-38-35-31-21-18-15-12-9-6-3/h25,27,51-53,57-58H,4-24,26,28-50H2,1-3H3,(H,56,59)/b27-25+.
What are the key properties of [(E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxoicos-11-en-3-yl] nonadecanoate?
[(E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxoicos-11-en-3-yl] nonadecanoate has a molecular weight of 862.46 g/mol, XLogP of 16.52, 50 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxoicos-11-en-3-yl] nonadecanoate is sourced from PubChem (CID 164505477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).