1-ethylperoxy-4-(triethoxymethyl)dodecane

C21H44O5 — CID 151956548

IUPAC1-ethylperoxy-4-(triethoxymethyl)dodecane
SMILESCCCCCCCCC(CCCOOCC)C(OCC)(OCC)OCC
InChIInChI=1S/C21H44O5/c1-6-11-12-13-14-15-17-20(18-16-19-26-25-10-5)21(22-7-2,23-8-3)24-9-4/h20H,6-19H2,1-5H3
InChIKeyTXTJFILGLHHMCG-UHFFFAOYSA-N
MW376.58 g/mol
LogP5.86
Rot. Bonds20

About 1-ethylperoxy-4-(triethoxymethyl)dodecane

1-ethylperoxy-4-(triethoxymethyl)dodecane (PubChem CID 151956548) has the molecular formula C21H44O5 and a molecular weight of 376.58 g/mol. Its IUPAC name is 1-ethylperoxy-4-(triethoxymethyl)dodecane.

Molecular Properties

Compound Name1-ethylperoxy-4-(triethoxymethyl)dodecane
PubChem CID151956548
Molecular FormulaC21H44O5
Molecular Weight376.58 g/mol
Exact Mass376.32
IUPAC Name1-ethylperoxy-4-(triethoxymethyl)dodecane
SMILESCCCCCCCCC(CCCOOCC)C(OCC)(OCC)OCC
InChIInChI=1S/C21H44O5/c1-6-11-12-13-14-15-17-20(18-16-19-26-25-10-5)21(22-7-2,23-8-3)24-9-4/h20H,6-19H2,1-5H3
InChIKeyTXTJFILGLHHMCG-UHFFFAOYSA-N
XLogP5.86
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 55.86
H-Bond Donors ≤ 50
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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Related Compounds

(4R)-1-chloro-4-(triethoxymethyl)dodecane
CID 150029732
1-propoxy-4-(triethoxymethyl)dodecane
CID 151853083
1,1-difluoro-4-(triethoxymethyl)dodecane
CID 150523131
7-(triethoxymethyl)pentadecan-1-amine
CID 150888831
1,2,3,4,5-pentafluoro-6-[4-(triethoxymethyl)dodecoxy]benzene
CID 151799681
isocyanic acid;4-(triethoxymethyl)dodecane
CID 172765955
(4R)-N-ethyl-4-(triethoxymethyl)dodecan-1-amine
CID 150711202
5-(butoxy-ethoxy-methoxymethyl)tridecane
CID 150034596
11-(triethoxymethyl)nonadec-1-ene
CID 150184812
1-iodo-4-(tripropoxymethyl)dodecane
CID 151194630
1-(1-ethoxyethoxy)-4-(tripropoxymethyl)dodecane
CID 150837931
2-[5-(triethoxymethyl)tridecyl]oxirane
CID 152723885

Frequently Asked Questions

What is the IUPAC name of 1-ethylperoxy-4-(triethoxymethyl)dodecane?
The IUPAC name of 1-ethylperoxy-4-(triethoxymethyl)dodecane (CID 151956548) is 1-ethylperoxy-4-(triethoxymethyl)dodecane.
What is the SMILES notation for 1-ethylperoxy-4-(triethoxymethyl)dodecane?
The canonical SMILES for 1-ethylperoxy-4-(triethoxymethyl)dodecane is CCCCCCCCC(CCCOOCC)C(OCC)(OCC)OCC.
What is the InChIKey of 1-ethylperoxy-4-(triethoxymethyl)dodecane?
The InChIKey is TXTJFILGLHHMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O5/c1-6-11-12-13-14-15-17-20(18-16-19-26-25-10-5)21(22-7-2,23-8-3)24-9-4/h20H,6-19H2,1-5H3.
What are the key properties of 1-ethylperoxy-4-(triethoxymethyl)dodecane?
1-ethylperoxy-4-(triethoxymethyl)dodecane has a molecular weight of 376.58 g/mol, XLogP of 5.86, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylperoxy-4-(triethoxymethyl)dodecane is sourced from PubChem (CID 151956548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).