[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxononadecan-3-yl] dodecanoate

C51H101NO5 — CID 164503561

IUPAC[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxononadecan-3-yl] dodecanoate
SMILESCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C51H101NO5/c1-4-7-10-13-16-19-21-23-25-27-29-32-34-37-40-43-49(54)48(46-53)52-50(55)45-47(57-51(56)44-41-38-35-30-18-15-12-9-6-3)42-39-36-33-31-28-26-24-22-20-17-14-11-8-5-2/h47-49,53-54H,4-46H2,1-3H3,(H,52,55)
InChIKeyZMHAYRUKEHWUOM-UHFFFAOYSA-N
MW808.37 g/mol
LogP15.18
Rot. Bonds47

About [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxononadecan-3-yl] dodecanoate

[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxononadecan-3-yl] dodecanoate (PubChem CID 164503561) has the molecular formula C51H101NO5 and a molecular weight of 808.37 g/mol. Its IUPAC name is [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxononadecan-3-yl] dodecanoate.

Molecular Properties

Compound Name[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxononadecan-3-yl] dodecanoate
PubChem CID164503561
Molecular FormulaC51H101NO5
Molecular Weight808.37 g/mol
Exact Mass807.77
IUPAC Name[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxononadecan-3-yl] dodecanoate
SMILESCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C51H101NO5/c1-4-7-10-13-16-19-21-23-25-27-29-32-34-37-40-43-49(54)48(46-53)52-50(55)45-47(57-51(56)44-41-38-35-30-18-15-12-9-6-3)42-39-36-33-31-28-26-24-22-20-17-14-11-8-5-2/h47-49,53-54H,4-46H2,1-3H3,(H,52,55)
InChIKeyZMHAYRUKEHWUOM-UHFFFAOYSA-N
XLogP15.18
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds47
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.37
LogP ≤ 515.18
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-oxododecan-3-yl] octadecanoate
CID 164504327
[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-oxononadecan-3-yl] dodecanoate?
The IUPAC name of [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxononadecan-3-yl] dodecanoate (CID 164503561) is [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxononadecan-3-yl] dodecanoate.
What is the SMILES notation for [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxononadecan-3-yl] dodecanoate?
The canonical SMILES for [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxononadecan-3-yl] dodecanoate is CCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC.
What is the InChIKey of [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxononadecan-3-yl] dodecanoate?
The InChIKey is ZMHAYRUKEHWUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H101NO5/c1-4-7-10-13-16-19-21-23-25-27-29-32-34-37-40-43-49(54)48(46-53)52-50(55)45-47(57-51(56)44-41-38-35-30-18-15-12-9-6-3)42-39-36-33-31-28-26-24-22-20-17-14-11-8-5-2/h47-49,53-54H,4-46H2,1-3H3,(H,52,55).
What are the key properties of [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxononadecan-3-yl] dodecanoate?
[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxononadecan-3-yl] dodecanoate has a molecular weight of 808.37 g/mol, XLogP of 15.18, 47 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-oxononadecan-3-yl] dodecanoate is sourced from PubChem (CID 164503561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).