[1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (13Z,16Z)-docosa-13,16-dienoate

C59H113NO5 — CID 164510323

IUPAC[1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (13Z,16Z)-docosa-13,16-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C59H113NO5/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-34-37-40-43-46-49-52-59(64)65-55(50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)53-58(63)60-56(54-61)57(62)51-48-45-42-39-36-33-26-23-20-17-14-11-8-5-2/h16,19,25,27,55-57,61-62H,4-15,17-18,20-24,26,28-54H2,1-3H3,(H,60,63)/b19-16-,27-25-
InChIKeyZZMOVGBQSCGRIE-OXQPSHBUSA-N
MW916.55 g/mol
LogP17.85
Rot. Bonds53

About [1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (13Z,16Z)-docosa-13,16-dienoate

[1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 164510323) has the molecular formula C59H113NO5 and a molecular weight of 916.55 g/mol. Its IUPAC name is [1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (13Z,16Z)-docosa-13,16-dienoate.

Molecular Properties

Compound Name[1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (13Z,16Z)-docosa-13,16-dienoate
PubChem CID164510323
Molecular FormulaC59H113NO5
Molecular Weight916.55 g/mol
Exact Mass915.86
IUPAC Name[1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (13Z,16Z)-docosa-13,16-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C59H113NO5/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-34-37-40-43-46-49-52-59(64)65-55(50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)53-58(63)60-56(54-61)57(62)51-48-45-42-39-36-33-26-23-20-17-14-11-8-5-2/h16,19,25,27,55-57,61-62H,4-15,17-18,20-24,26,28-54H2,1-3H3,(H,60,63)/b19-16-,27-25-
InChIKeyZZMOVGBQSCGRIE-OXQPSHBUSA-N
XLogP17.85
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds53
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.55
LogP ≤ 517.85
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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Related Compounds

[(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
[(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-dihydroxytetradecan-2-ylamino)-1-oxononadeca-10,13,16-trien-3-yl] (E)-henicos-9-enoate
CID 164507712
[1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxododecan-3-yl] (Z)-heptadec-7-enoate
CID 164503097
[1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxodocosan-3-yl] (E)-icos-11-enoate
CID 164504599
[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-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
[(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

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (13Z,16Z)-docosa-13,16-dienoate?
The IUPAC name of [1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (13Z,16Z)-docosa-13,16-dienoate (CID 164510323) is [1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (13Z,16Z)-docosa-13,16-dienoate.
What is the SMILES notation for [1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (13Z,16Z)-docosa-13,16-dienoate?
The canonical SMILES for [1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (13Z,16Z)-docosa-13,16-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCC.
What is the InChIKey of [1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (13Z,16Z)-docosa-13,16-dienoate?
The InChIKey is ZZMOVGBQSCGRIE-OXQPSHBUSA-N. The full InChI is InChI=1S/C59H113NO5/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-34-37-40-43-46-49-52-59(64)65-55(50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)53-58(63)60-56(54-61)57(62)51-48-45-42-39-36-33-26-23-20-17-14-11-8-5-2/h16,19,25,27,55-57,61-62H,4-15,17-18,20-24,26,28-54H2,1-3H3,(H,60,63)/b19-16-,27-25-.
What are the key properties of [1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (13Z,16Z)-docosa-13,16-dienoate?
[1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 916.55 g/mol, XLogP of 17.85, 53 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 164510323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).