[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] octadecanoate

C50H99NO5 — CID 164504327

IUPAC[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H99NO5/c1-4-7-10-13-16-18-20-22-24-26-28-30-33-36-39-42-48(53)47(45-52)51-49(54)44-46(41-38-35-32-15-12-9-6-3)56-50(55)43-40-37-34-31-29-27-25-23-21-19-17-14-11-8-5-2/h46-48,52-53H,4-45H2,1-3H3,(H,51,54)
InChIKeyZNVLQFLGEOYWBH-UHFFFAOYSA-N
MW794.34 g/mol
LogP14.79
Rot. Bonds46

About [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] octadecanoate

[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] octadecanoate (PubChem CID 164504327) has the molecular formula C50H99NO5 and a molecular weight of 794.34 g/mol. Its IUPAC name is [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] octadecanoate.

Molecular Properties

Compound Name[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] octadecanoate
PubChem CID164504327
Molecular FormulaC50H99NO5
Molecular Weight794.34 g/mol
Exact Mass793.75
IUPAC Name[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H99NO5/c1-4-7-10-13-16-18-20-22-24-26-28-30-33-36-39-42-48(53)47(45-52)51-49(54)44-46(41-38-35-32-15-12-9-6-3)56-50(55)43-40-37-34-31-29-27-25-23-21-19-17-14-11-8-5-2/h46-48,52-53H,4-45H2,1-3H3,(H,51,54)
InChIKeyZNVLQFLGEOYWBH-UHFFFAOYSA-N
XLogP14.79
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds46
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.34
LogP ≤ 514.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohexadecan-3-yl] henicosanoate
CID 164504297
[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxononadecan-3-yl] dodecanoate
CID 164503561
[1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxotetradecan-3-yl] tridecanoate
CID 164508943
[(E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxoicos-11-en-3-yl] nonadecanoate
CID 164505477
[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
[(9E,11E,13E,15E)-1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] heptadecanoate
CID 164502714
[(E)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxodocos-13-en-3-yl] (11Z,14Z)-icosa-11,14-dienoate
CID 164509430
[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 [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] octadecanoate?
The IUPAC name of [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] octadecanoate (CID 164504327) is [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] octadecanoate.
What is the SMILES notation for [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] octadecanoate?
The canonical SMILES for [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] octadecanoate?
The InChIKey is ZNVLQFLGEOYWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H99NO5/c1-4-7-10-13-16-18-20-22-24-26-28-30-33-36-39-42-48(53)47(45-52)51-49(54)44-46(41-38-35-32-15-12-9-6-3)56-50(55)43-40-37-34-31-29-27-25-23-21-19-17-14-11-8-5-2/h46-48,52-53H,4-45H2,1-3H3,(H,51,54).
What are the key properties of [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] octadecanoate?
[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] octadecanoate has a molecular weight of 794.34 g/mol, XLogP of 14.79, 46 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] octadecanoate is sourced from PubChem (CID 164504327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).