[(10E,13E,16E)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxononadeca-10,13,16-trien-3-yl] (E)-henicos-9-enoate

C54H99NO5 — CID 164507712

IUPAC[(10E,13E,16E)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxononadeca-10,13,16-trien-3-yl] (E)-henicos-9-enoate
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCC(CC(=O)NC(CO)C(O)CCCCCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCCCCC
InChIInChI=1S/C54H99NO5/c1-4-7-10-13-16-19-21-23-25-26-27-28-30-32-35-38-41-44-47-54(59)60-50(45-42-39-36-34-31-29-24-22-20-17-14-11-8-5-2)48-53(58)55-51(49-56)52(57)46-43-40-37-33-18-15-12-9-6-3/h8,11,17,20,24,27-29,50-52,56-57H,4-7,9-10,12-16,18-19,21-23,25-26,30-49H2,1-3H3,(H,55,58)/b11-8+,20-17+,28-27+,29-24+
InChIKeyZUMQUDMCWAUQMQ-NSBKGTRKSA-N
MW842.39 g/mol
LogP15.45
Rot. Bonds46

About [(10E,13E,16E)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxononadeca-10,13,16-trien-3-yl] (E)-henicos-9-enoate

[(10E,13E,16E)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxononadeca-10,13,16-trien-3-yl] (E)-henicos-9-enoate (PubChem CID 164507712) has the molecular formula C54H99NO5 and a molecular weight of 842.39 g/mol. Its IUPAC name is [(10E,13E,16E)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxononadeca-10,13,16-trien-3-yl] (E)-henicos-9-enoate.

Molecular Properties

Compound Name[(10E,13E,16E)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxononadeca-10,13,16-trien-3-yl] (E)-henicos-9-enoate
PubChem CID164507712
Molecular FormulaC54H99NO5
Molecular Weight842.39 g/mol
Exact Mass841.75
IUPAC Name[(10E,13E,16E)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxononadeca-10,13,16-trien-3-yl] (E)-henicos-9-enoate
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCC(CC(=O)NC(CO)C(O)CCCCCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCCCCC
InChIInChI=1S/C54H99NO5/c1-4-7-10-13-16-19-21-23-25-26-27-28-30-32-35-38-41-44-47-54(59)60-50(45-42-39-36-34-31-29-24-22-20-17-14-11-8-5-2)48-53(58)55-51(49-56)52(57)46-43-40-37-33-18-15-12-9-6-3/h8,11,17,20,24,27-29,50-52,56-57H,4-7,9-10,12-16,18-19,21-23,25-26,30-49H2,1-3H3,(H,55,58)/b11-8+,20-17+,28-27+,29-24+
InChIKeyZUMQUDMCWAUQMQ-NSBKGTRKSA-N
XLogP15.45
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds46
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.39
LogP ≤ 515.45
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'}

Analyze [(10E,13E,16E)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxononadeca-10,13,16-trien-3-yl] (E)-henicos-9-enoate with MolForge

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Related Compounds

[(13Z,16Z)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxodocosa-13,16-dien-3-yl] (4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoate
CID 164510602
[1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxoheptadecan-3-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 164507779
[(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-oxohexadec-7-en-3-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 164501150
[(10E,13E,16E)-1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxononadeca-10,13,16-trien-3-yl] (11E,13E,15E)-octadeca-11,13,15-trienoate
CID 164507558
[(7Z,10Z,13Z,16Z,19Z)-1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxodocosa-7,10,13,16,19-pentaen-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
CID 164501464
[1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxododecan-3-yl] (Z)-heptadec-7-enoate
CID 164503097
[1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxododecan-3-yl] (E)-docos-13-enoate
CID 164509024
[(E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxoicos-11-en-3-yl] nonadecanoate
CID 164505477
[1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxodocosan-3-yl] (E)-icos-11-enoate
CID 164504599

Frequently Asked Questions

What is the IUPAC name of [(10E,13E,16E)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxononadeca-10,13,16-trien-3-yl] (E)-henicos-9-enoate?
The IUPAC name of [(10E,13E,16E)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxononadeca-10,13,16-trien-3-yl] (E)-henicos-9-enoate (CID 164507712) is [(10E,13E,16E)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxononadeca-10,13,16-trien-3-yl] (E)-henicos-9-enoate.
What is the SMILES notation for [(10E,13E,16E)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxononadeca-10,13,16-trien-3-yl] (E)-henicos-9-enoate?
The canonical SMILES for [(10E,13E,16E)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxononadeca-10,13,16-trien-3-yl] (E)-henicos-9-enoate is CC/C=C/C/C=C/C/C=C/CCCCCCC(CC(=O)NC(CO)C(O)CCCCCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCCCCC.
What is the InChIKey of [(10E,13E,16E)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxononadeca-10,13,16-trien-3-yl] (E)-henicos-9-enoate?
The InChIKey is ZUMQUDMCWAUQMQ-NSBKGTRKSA-N. The full InChI is InChI=1S/C54H99NO5/c1-4-7-10-13-16-19-21-23-25-26-27-28-30-32-35-38-41-44-47-54(59)60-50(45-42-39-36-34-31-29-24-22-20-17-14-11-8-5-2)48-53(58)55-51(49-56)52(57)46-43-40-37-33-18-15-12-9-6-3/h8,11,17,20,24,27-29,50-52,56-57H,4-7,9-10,12-16,18-19,21-23,25-26,30-49H2,1-3H3,(H,55,58)/b11-8+,20-17+,28-27+,29-24+.
What are the key properties of [(10E,13E,16E)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxononadeca-10,13,16-trien-3-yl] (E)-henicos-9-enoate?
[(10E,13E,16E)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxononadeca-10,13,16-trien-3-yl] (E)-henicos-9-enoate has a molecular weight of 842.39 g/mol, XLogP of 15.45, 46 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(10E,13E,16E)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxononadeca-10,13,16-trien-3-yl] (E)-henicos-9-enoate is sourced from PubChem (CID 164507712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).