2-hydroxyethyl octadecaneperoxoate

C20H40O4 — CID 87676050

IUPAC2-hydroxyethyl octadecaneperoxoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OOCCO
InChIInChI=1S/C20H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)24-23-19-18-21/h21H,2-19H2,1H3
InChIKeyONSIKMLTODWCLY-UHFFFAOYSA-N
MW344.54 g/mol
LogP5.72
Rot. Bonds19

About 2-hydroxyethyl octadecaneperoxoate

2-hydroxyethyl octadecaneperoxoate (PubChem CID 87676050) has the molecular formula C20H40O4 and a molecular weight of 344.54 g/mol. Its IUPAC name is 2-hydroxyethyl octadecaneperoxoate.

Molecular Properties

Compound Name2-hydroxyethyl octadecaneperoxoate
PubChem CID87676050
Molecular FormulaC20H40O4
Molecular Weight344.54 g/mol
Exact Mass344.29
IUPAC Name2-hydroxyethyl octadecaneperoxoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OOCCO
InChIInChI=1S/C20H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)24-23-19-18-21/h21H,2-19H2,1H3
InChIKeyONSIKMLTODWCLY-UHFFFAOYSA-N
XLogP5.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxyethoxy)ethyl dodecaneperoxoate
CID 174716237
octadecyl octadecaneperoxoate
CID 139705570
heptadecanoyl heptadecaneperoxoate
CID 53438513
heptanoyl octaneperoxoate
CID 142686679
octanoyl tridecaneperoxoate
CID 141014591
2-icosanoylperoxyethyl(trimethyl)azanium
CID 56989378
8-butylperoxy-8-oxooctanoic acid
CID 87528775
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl decanoate
CID 139596714
2-[2-(2-hydroxyethoxy)ethoxy]ethyl icosanoate
CID 176892143
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hexadecanoate
CID 139595451
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl nonanoate
CID 139594206
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl nonanoate
CID 139595493

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl octadecaneperoxoate?
The IUPAC name of 2-hydroxyethyl octadecaneperoxoate (CID 87676050) is 2-hydroxyethyl octadecaneperoxoate.
What is the SMILES notation for 2-hydroxyethyl octadecaneperoxoate?
The canonical SMILES for 2-hydroxyethyl octadecaneperoxoate is CCCCCCCCCCCCCCCCCC(=O)OOCCO.
What is the InChIKey of 2-hydroxyethyl octadecaneperoxoate?
The InChIKey is ONSIKMLTODWCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)24-23-19-18-21/h21H,2-19H2,1H3.
What are the key properties of 2-hydroxyethyl octadecaneperoxoate?
2-hydroxyethyl octadecaneperoxoate has a molecular weight of 344.54 g/mol, XLogP of 5.72, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl octadecaneperoxoate is sourced from PubChem (CID 87676050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).