1-(2-hydroxyethylsulfinyl)octadecane-3,6,9-trione

C20H36O5S — CID 18934385

IUPAC1-(2-hydroxyethylsulfinyl)octadecane-3,6,9-trione
SMILESCCCCCCCCCC(=O)CCC(=O)CCC(=O)CCS(=O)CCO
InChIInChI=1S/C20H36O5S/c1-2-3-4-5-6-7-8-9-18(22)10-11-19(23)12-13-20(24)14-16-26(25)17-15-21/h21H,2-17H2,1H3
InChIKeyHTKZUMXGXFOSOD-UHFFFAOYSA-N
MW388.57 g/mol
LogP3.53
Rot. Bonds19

About 1-(2-hydroxyethylsulfinyl)octadecane-3,6,9-trione

1-(2-hydroxyethylsulfinyl)octadecane-3,6,9-trione (PubChem CID 18934385) has the molecular formula C20H36O5S and a molecular weight of 388.57 g/mol. Its IUPAC name is 1-(2-hydroxyethylsulfinyl)octadecane-3,6,9-trione.

Molecular Properties

Compound Name1-(2-hydroxyethylsulfinyl)octadecane-3,6,9-trione
PubChem CID18934385
Molecular FormulaC20H36O5S
Molecular Weight388.57 g/mol
Exact Mass388.23
IUPAC Name1-(2-hydroxyethylsulfinyl)octadecane-3,6,9-trione
SMILESCCCCCCCCCC(=O)CCC(=O)CCC(=O)CCS(=O)CCO
InChIInChI=1S/C20H36O5S/c1-2-3-4-5-6-7-8-9-18(22)10-11-19(23)12-13-20(24)14-16-26(25)17-15-21/h21H,2-17H2,1H3
InChIKeyHTKZUMXGXFOSOD-UHFFFAOYSA-N
XLogP3.53
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.57
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxynonadecan-4-one
CID 91351841
1-hydroxytridecan-7-one
CID 87401341
28-hydroxyoctacosan-7-one
CID 15088059
1-hydroxydotriacontan-15-one
CID 71420958
pentacosan-7-one
CID 54551687
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
1-hydroxydecan-5-one
CID 11658362

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethylsulfinyl)octadecane-3,6,9-trione?
The IUPAC name of 1-(2-hydroxyethylsulfinyl)octadecane-3,6,9-trione (CID 18934385) is 1-(2-hydroxyethylsulfinyl)octadecane-3,6,9-trione.
What is the SMILES notation for 1-(2-hydroxyethylsulfinyl)octadecane-3,6,9-trione?
The canonical SMILES for 1-(2-hydroxyethylsulfinyl)octadecane-3,6,9-trione is CCCCCCCCCC(=O)CCC(=O)CCC(=O)CCS(=O)CCO.
What is the InChIKey of 1-(2-hydroxyethylsulfinyl)octadecane-3,6,9-trione?
The InChIKey is HTKZUMXGXFOSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O5S/c1-2-3-4-5-6-7-8-9-18(22)10-11-19(23)12-13-20(24)14-16-26(25)17-15-21/h21H,2-17H2,1H3.
What are the key properties of 1-(2-hydroxyethylsulfinyl)octadecane-3,6,9-trione?
1-(2-hydroxyethylsulfinyl)octadecane-3,6,9-trione has a molecular weight of 388.57 g/mol, XLogP of 3.53, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethylsulfinyl)octadecane-3,6,9-trione is sourced from PubChem (CID 18934385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).