[19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] hexadecanoate

C55H102O6 — CID 91394243

IUPAC[19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] hexadecanoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(OC(=O)CCCCCCCCCCCCCCC)(C(=O)CCCCCCCC=CCCCCCCCC)C(O)CO
InChIInChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-51(57)55(53(59)50-56,61-54(60)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)52(58)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h25-28,53,56,59H,4-24,29-50H2,1-3H3
InChIKeyYBHOLEJJEHAECV-UHFFFAOYSA-N
MW859.41 g/mol
LogP16.32
Rot. Bonds49

About [19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] hexadecanoate

[19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] hexadecanoate (PubChem CID 91394243) has the molecular formula C55H102O6 and a molecular weight of 859.41 g/mol. Its IUPAC name is [19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] hexadecanoate.

Molecular Properties

Compound Name[19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] hexadecanoate
PubChem CID91394243
Molecular FormulaC55H102O6
Molecular Weight859.41 g/mol
Exact Mass858.77
IUPAC Name[19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] hexadecanoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(OC(=O)CCCCCCCCCCCCCCC)(C(=O)CCCCCCCC=CCCCCCCCC)C(O)CO
InChIInChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-51(57)55(53(59)50-56,61-54(60)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)52(58)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h25-28,53,56,59H,4-24,29-50H2,1-3H3
InChIKeyYBHOLEJJEHAECV-UHFFFAOYSA-N
XLogP16.32
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds49
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.41
LogP ≤ 516.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] hexadecanoate?
The IUPAC name of [19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] hexadecanoate (CID 91394243) is [19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] hexadecanoate.
What is the SMILES notation for [19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] hexadecanoate?
The canonical SMILES for [19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] hexadecanoate is CCCCCCCCC=CCCCCCCCC(=O)C(OC(=O)CCCCCCCCCCCCCCC)(C(=O)CCCCCCCC=CCCCCCCCC)C(O)CO.
What is the InChIKey of [19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] hexadecanoate?
The InChIKey is YBHOLEJJEHAECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-51(57)55(53(59)50-56,61-54(60)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)52(58)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h25-28,53,56,59H,4-24,29-50H2,1-3H3.
What are the key properties of [19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] hexadecanoate?
[19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] hexadecanoate has a molecular weight of 859.41 g/mol, XLogP of 16.32, 49 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] hexadecanoate is sourced from PubChem (CID 91394243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).