2-(1-ethoxyethoxy)-2-ethyldodecaneperoxoic acid

C18H36O5 — CID 87091564

IUPAC2-(1-ethoxyethoxy)-2-ethyldodecaneperoxoic acid
SMILESCCCCCCCCCCC(CC)(OC(C)OCC)C(=O)OO
InChIInChI=1S/C18H36O5/c1-5-8-9-10-11-12-13-14-15-18(6-2,17(19)23-20)22-16(4)21-7-3/h16,20H,5-15H2,1-4H3
InChIKeyPHKZSRKXYLKTCU-UHFFFAOYSA-N
MW332.48 g/mol
LogP5.08
Rot. Bonds15

About 2-(1-ethoxyethoxy)-2-ethyldodecaneperoxoic acid

2-(1-ethoxyethoxy)-2-ethyldodecaneperoxoic acid (PubChem CID 87091564) has the molecular formula C18H36O5 and a molecular weight of 332.48 g/mol. Its IUPAC name is 2-(1-ethoxyethoxy)-2-ethyldodecaneperoxoic acid.

Molecular Properties

Compound Name2-(1-ethoxyethoxy)-2-ethyldodecaneperoxoic acid
PubChem CID87091564
Molecular FormulaC18H36O5
Molecular Weight332.48 g/mol
Exact Mass332.26
IUPAC Name2-(1-ethoxyethoxy)-2-ethyldodecaneperoxoic acid
SMILESCCCCCCCCCCC(CC)(OC(C)OCC)C(=O)OO
InChIInChI=1S/C18H36O5/c1-5-8-9-10-11-12-13-14-15-18(6-2,17(19)23-20)22-16(4)21-7-3/h16,20H,5-15H2,1-4H3
InChIKeyPHKZSRKXYLKTCU-UHFFFAOYSA-N
XLogP5.08
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxyethoxy)-2-ethyldodecaneperoxoic acid?
The IUPAC name of 2-(1-ethoxyethoxy)-2-ethyldodecaneperoxoic acid (CID 87091564) is 2-(1-ethoxyethoxy)-2-ethyldodecaneperoxoic acid.
What is the SMILES notation for 2-(1-ethoxyethoxy)-2-ethyldodecaneperoxoic acid?
The canonical SMILES for 2-(1-ethoxyethoxy)-2-ethyldodecaneperoxoic acid is CCCCCCCCCCC(CC)(OC(C)OCC)C(=O)OO.
What is the InChIKey of 2-(1-ethoxyethoxy)-2-ethyldodecaneperoxoic acid?
The InChIKey is PHKZSRKXYLKTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O5/c1-5-8-9-10-11-12-13-14-15-18(6-2,17(19)23-20)22-16(4)21-7-3/h16,20H,5-15H2,1-4H3.
What are the key properties of 2-(1-ethoxyethoxy)-2-ethyldodecaneperoxoic acid?
2-(1-ethoxyethoxy)-2-ethyldodecaneperoxoic acid has a molecular weight of 332.48 g/mol, XLogP of 5.08, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxyethoxy)-2-ethyldodecaneperoxoic acid is sourced from PubChem (CID 87091564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).