[(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxotridec-9-en-3-yl] (10E,12E)-octadeca-10,12-dienoate

C49H91NO5 — CID 164502239

IUPAC[(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxotridec-9-en-3-yl] (10E,12E)-octadeca-10,12-dienoate
SMILESCCC/C=C\CCCCCC(CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC/C=C/C=C/CCCCC
InChIInChI=1S/C49H91NO5/c1-4-7-10-13-16-19-21-23-24-26-28-30-33-36-39-42-49(54)55-45(40-37-34-31-18-15-12-9-6-3)43-48(53)50-46(44-51)47(52)41-38-35-32-29-27-25-22-20-17-14-11-8-5-2/h12,15-16,19,21,23,45-47,51-52H,4-11,13-14,17-18,20,22,24-44H2,1-3H3,(H,50,53)/b15-12-,19-16+,23-21+
InChIKeyZJSBRDRIUZKFSC-LYEUXGHVSA-N
MW774.27 g/mol
LogP13.73
Rot. Bonds42

About [(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxotridec-9-en-3-yl] (10E,12E)-octadeca-10,12-dienoate

[(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxotridec-9-en-3-yl] (10E,12E)-octadeca-10,12-dienoate (PubChem CID 164502239) has the molecular formula C49H91NO5 and a molecular weight of 774.27 g/mol. Its IUPAC name is [(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxotridec-9-en-3-yl] (10E,12E)-octadeca-10,12-dienoate.

Molecular Properties

Compound Name[(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxotridec-9-en-3-yl] (10E,12E)-octadeca-10,12-dienoate
PubChem CID164502239
Molecular FormulaC49H91NO5
Molecular Weight774.27 g/mol
Exact Mass773.69
IUPAC Name[(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxotridec-9-en-3-yl] (10E,12E)-octadeca-10,12-dienoate
SMILESCCC/C=C\CCCCCC(CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC/C=C/C=C/CCCCC
InChIInChI=1S/C49H91NO5/c1-4-7-10-13-16-19-21-23-24-26-28-30-33-36-39-42-49(54)55-45(40-37-34-31-18-15-12-9-6-3)43-48(53)50-46(44-51)47(52)41-38-35-32-29-27-25-22-20-17-14-11-8-5-2/h12,15-16,19,21,23,45-47,51-52H,4-11,13-14,17-18,20,22,24-44H2,1-3H3,(H,50,53)/b15-12-,19-16+,23-21+
InChIKeyZJSBRDRIUZKFSC-LYEUXGHVSA-N
XLogP13.73
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds42
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.27
LogP ≤ 513.73
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxopentadecan-3-yl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate
CID 164504611
[(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
[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
[1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxododecan-3-yl] (E)-docos-13-enoate
CID 164509024
[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
[(E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxoicos-11-en-3-yl] nonadecanoate
CID 164505477
[(E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxoicos-11-en-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
CID 164507351
[(7E,9Z,11Z,13E,15E)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxooctadeca-7,9,11,13,15-pentaen-3-yl] (Z)-hexadec-7-enoate
CID 164501878
[(10E,12E)-1-(1,3-dihydroxyheptadecan-2-ylamino)-1-oxooctadeca-10,12-dien-3-yl] (11E,13E,15E)-octadeca-11,13,15-trienoate
CID 164506530

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxotridec-9-en-3-yl] (10E,12E)-octadeca-10,12-dienoate?
The IUPAC name of [(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxotridec-9-en-3-yl] (10E,12E)-octadeca-10,12-dienoate (CID 164502239) is [(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxotridec-9-en-3-yl] (10E,12E)-octadeca-10,12-dienoate.
What is the SMILES notation for [(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxotridec-9-en-3-yl] (10E,12E)-octadeca-10,12-dienoate?
The canonical SMILES for [(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxotridec-9-en-3-yl] (10E,12E)-octadeca-10,12-dienoate is CCC/C=C\CCCCCC(CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC/C=C/C=C/CCCCC.
What is the InChIKey of [(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxotridec-9-en-3-yl] (10E,12E)-octadeca-10,12-dienoate?
The InChIKey is ZJSBRDRIUZKFSC-LYEUXGHVSA-N. The full InChI is InChI=1S/C49H91NO5/c1-4-7-10-13-16-19-21-23-24-26-28-30-33-36-39-42-49(54)55-45(40-37-34-31-18-15-12-9-6-3)43-48(53)50-46(44-51)47(52)41-38-35-32-29-27-25-22-20-17-14-11-8-5-2/h12,15-16,19,21,23,45-47,51-52H,4-11,13-14,17-18,20,22,24-44H2,1-3H3,(H,50,53)/b15-12-,19-16+,23-21+.
What are the key properties of [(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxotridec-9-en-3-yl] (10E,12E)-octadeca-10,12-dienoate?
[(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxotridec-9-en-3-yl] (10E,12E)-octadeca-10,12-dienoate has a molecular weight of 774.27 g/mol, XLogP of 13.73, 42 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxotridec-9-en-3-yl] (10E,12E)-octadeca-10,12-dienoate is sourced from PubChem (CID 164502239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).