[1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxododecan-3-yl] (Z)-heptadec-7-enoate

C50H97NO5 — CID 164503097

IUPAC[1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxododecan-3-yl] (Z)-heptadec-7-enoate
SMILESCCCCCCCCC/C=C\CCCCCC(=O)OC(CCCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H97NO5/c1-4-7-10-13-16-18-20-22-24-25-26-28-30-33-36-39-42-48(53)47(45-52)51-49(54)44-46(41-38-35-32-15-12-9-6-3)56-50(55)43-40-37-34-31-29-27-23-21-19-17-14-11-8-5-2/h27,29,46-48,52-53H,4-26,28,30-45H2,1-3H3,(H,51,54)/b29-27-
InChIKeyZLKFBQWNFXMHQD-OHYPFYFLSA-N
MW792.33 g/mol
LogP14.57
Rot. Bonds45

About [1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxododecan-3-yl] (Z)-heptadec-7-enoate

[1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxododecan-3-yl] (Z)-heptadec-7-enoate (PubChem CID 164503097) has the molecular formula C50H97NO5 and a molecular weight of 792.33 g/mol. Its IUPAC name is [1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxododecan-3-yl] (Z)-heptadec-7-enoate.

Molecular Properties

Compound Name[1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxododecan-3-yl] (Z)-heptadec-7-enoate
PubChem CID164503097
Molecular FormulaC50H97NO5
Molecular Weight792.33 g/mol
Exact Mass791.74
IUPAC Name[1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxododecan-3-yl] (Z)-heptadec-7-enoate
SMILESCCCCCCCCC/C=C\CCCCCC(=O)OC(CCCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H97NO5/c1-4-7-10-13-16-18-20-22-24-25-26-28-30-33-36-39-42-48(53)47(45-52)51-49(54)44-46(41-38-35-32-15-12-9-6-3)56-50(55)43-40-37-34-31-29-27-23-21-19-17-14-11-8-5-2/h27,29,46-48,52-53H,4-26,28,30-45H2,1-3H3,(H,51,54)/b29-27-
InChIKeyZLKFBQWNFXMHQD-OHYPFYFLSA-N
XLogP14.57
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds45
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.33
LogP ≤ 514.57
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 [1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxododecan-3-yl] (Z)-heptadec-7-enoate with MolForge

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Launch Full Analysis

Related Compounds

[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
[(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
[(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-oxotridec-9-en-3-yl] (10E,12E)-octadeca-10,12-dienoate
CID 164502239
[(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxohexadec-7-en-3-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 164501150
[(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

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxododecan-3-yl] (Z)-heptadec-7-enoate?
The IUPAC name of [1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxododecan-3-yl] (Z)-heptadec-7-enoate (CID 164503097) is [1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxododecan-3-yl] (Z)-heptadec-7-enoate.
What is the SMILES notation for [1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxododecan-3-yl] (Z)-heptadec-7-enoate?
The canonical SMILES for [1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxododecan-3-yl] (Z)-heptadec-7-enoate is CCCCCCCCC/C=C\CCCCCC(=O)OC(CCCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of [1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxododecan-3-yl] (Z)-heptadec-7-enoate?
The InChIKey is ZLKFBQWNFXMHQD-OHYPFYFLSA-N. The full InChI is InChI=1S/C50H97NO5/c1-4-7-10-13-16-18-20-22-24-25-26-28-30-33-36-39-42-48(53)47(45-52)51-49(54)44-46(41-38-35-32-15-12-9-6-3)56-50(55)43-40-37-34-31-29-27-23-21-19-17-14-11-8-5-2/h27,29,46-48,52-53H,4-26,28,30-45H2,1-3H3,(H,51,54)/b29-27-.
What are the key properties of [1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxododecan-3-yl] (Z)-heptadec-7-enoate?
[1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxododecan-3-yl] (Z)-heptadec-7-enoate has a molecular weight of 792.33 g/mol, XLogP of 14.57, 45 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxododecan-3-yl] (Z)-heptadec-7-enoate is sourced from PubChem (CID 164503097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).