19-(1-hydroxyethyl)-19-octadecanoylheptatriacontane-18,20-dione

C57H110O4 — CID 140562596

IUPAC19-(1-hydroxyethyl)-19-octadecanoylheptatriacontane-18,20-dione
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C(=O)CCCCCCCCCCCCCCCCC)(C(=O)CCCCCCCCCCCCCCCCC)C(C)O
InChIInChI=1S/C57H110O4/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-54(59)57(53(4)58,55(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)56(61)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h53,58H,5-52H2,1-4H3
InChIKeyUBDRCXGUMPXZLH-UHFFFAOYSA-N
MW859.50 g/mol
LogP18.85
Rot. Bonds52

About 19-(1-hydroxyethyl)-19-octadecanoylheptatriacontane-18,20-dione

19-(1-hydroxyethyl)-19-octadecanoylheptatriacontane-18,20-dione (PubChem CID 140562596) has the molecular formula C57H110O4 and a molecular weight of 859.50 g/mol. Its IUPAC name is 19-(1-hydroxyethyl)-19-octadecanoylheptatriacontane-18,20-dione.

Molecular Properties

Compound Name19-(1-hydroxyethyl)-19-octadecanoylheptatriacontane-18,20-dione
PubChem CID140562596
Molecular FormulaC57H110O4
Molecular Weight859.50 g/mol
Exact Mass858.84
IUPAC Name19-(1-hydroxyethyl)-19-octadecanoylheptatriacontane-18,20-dione
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C(=O)CCCCCCCCCCCCCCCCC)(C(=O)CCCCCCCCCCCCCCCCC)C(C)O
InChIInChI=1S/C57H110O4/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-54(59)57(53(4)58,55(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)56(61)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h53,58H,5-52H2,1-4H3
InChIKeyUBDRCXGUMPXZLH-UHFFFAOYSA-N
XLogP18.85
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds52
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.50
LogP ≤ 518.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

19-hydroxy-19-(1-hydroxyethyl)heptatriacontane-18,20-dione
CID 143197278
(2S,3R)-2,3-dihydroxy-3-methylnonan-4-one
CID 129353686
19-(2-hydroxypropylamino)-19-methylheptatriacontane-18,20-dione
CID 87170319
15,16-dihydroxy-15-(1-hydroxy-2-oxotridecyl)triacontane-14,17-dione
CID 87430061
19-heptadecanoyl-18,19,20-trihydroxyheptatriacontane-17,21-dione
CID 88510865
16-dodecanoyl-15,16,17-trihydroxyhentriacontane-14,18-dione
CID 18510098
11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride
CID 173393402
2-hydroxyicosan-3-one
CID 57023276
octadecanamide;bis(propan-2-ol)
CID 90014672
18-[(1S)-1,2-dihydroxyethyl]-18-hydroxypentatriacontane-17,19-dione
CID 90718850
15-(1,2-dihydroxyethyl)-15-hydroxyhentriacontane-14,16-dione
CID 54078190
9-[(1S)-1,2-dihydroxyethyl]-9-hydroxyheptadecane-8,10-dione
CID 22880298

Frequently Asked Questions

What is the IUPAC name of 19-(1-hydroxyethyl)-19-octadecanoylheptatriacontane-18,20-dione?
The IUPAC name of 19-(1-hydroxyethyl)-19-octadecanoylheptatriacontane-18,20-dione (CID 140562596) is 19-(1-hydroxyethyl)-19-octadecanoylheptatriacontane-18,20-dione.
What is the SMILES notation for 19-(1-hydroxyethyl)-19-octadecanoylheptatriacontane-18,20-dione?
The canonical SMILES for 19-(1-hydroxyethyl)-19-octadecanoylheptatriacontane-18,20-dione is CCCCCCCCCCCCCCCCCC(=O)C(C(=O)CCCCCCCCCCCCCCCCC)(C(=O)CCCCCCCCCCCCCCCCC)C(C)O.
What is the InChIKey of 19-(1-hydroxyethyl)-19-octadecanoylheptatriacontane-18,20-dione?
The InChIKey is UBDRCXGUMPXZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H110O4/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-54(59)57(53(4)58,55(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)56(61)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h53,58H,5-52H2,1-4H3.
What are the key properties of 19-(1-hydroxyethyl)-19-octadecanoylheptatriacontane-18,20-dione?
19-(1-hydroxyethyl)-19-octadecanoylheptatriacontane-18,20-dione has a molecular weight of 859.50 g/mol, XLogP of 18.85, 52 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(1-hydroxyethyl)-19-octadecanoylheptatriacontane-18,20-dione is sourced from PubChem (CID 140562596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).