3-(2-ethylhexoxymethyl)heptane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol

C22H48O5 — CID 18954125

IUPAC3-(2-ethylhexoxymethyl)heptane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
SMILESCCCCC(CC)COCC(CC)CCCC.OCCOCCOCCO
InChIInChI=1S/C16H34O.C6H14O4/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2;7-1-3-9-5-6-10-4-2-8/h15-16H,5-14H2,1-4H3;7-8H,1-6H2
InChIKeyBMUOGDMESHMIIK-UHFFFAOYSA-N
MW392.62 g/mol
LogP4.44
Rot. Bonds19

About 3-(2-ethylhexoxymethyl)heptane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol

3-(2-ethylhexoxymethyl)heptane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol (PubChem CID 18954125) has the molecular formula C22H48O5 and a molecular weight of 392.62 g/mol. Its IUPAC name is 3-(2-ethylhexoxymethyl)heptane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol.

Molecular Properties

Compound Name3-(2-ethylhexoxymethyl)heptane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
PubChem CID18954125
Molecular FormulaC22H48O5
Molecular Weight392.62 g/mol
Exact Mass392.35
IUPAC Name3-(2-ethylhexoxymethyl)heptane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
SMILESCCCCC(CC)COCC(CC)CCCC.OCCOCCOCCO
InChIInChI=1S/C16H34O.C6H14O4/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2;7-1-3-9-5-6-10-4-2-8/h15-16H,5-14H2,1-4H3;7-8H,1-6H2
InChIKeyBMUOGDMESHMIIK-UHFFFAOYSA-N
XLogP4.44
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.62
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexoxymethyl)heptane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol?
The IUPAC name of 3-(2-ethylhexoxymethyl)heptane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol (CID 18954125) is 3-(2-ethylhexoxymethyl)heptane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol.
What is the SMILES notation for 3-(2-ethylhexoxymethyl)heptane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol?
The canonical SMILES for 3-(2-ethylhexoxymethyl)heptane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol is CCCCC(CC)COCC(CC)CCCC.OCCOCCOCCO.
What is the InChIKey of 3-(2-ethylhexoxymethyl)heptane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol?
The InChIKey is BMUOGDMESHMIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O.C6H14O4/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2;7-1-3-9-5-6-10-4-2-8/h15-16H,5-14H2,1-4H3;7-8H,1-6H2.
What are the key properties of 3-(2-ethylhexoxymethyl)heptane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol?
3-(2-ethylhexoxymethyl)heptane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol has a molecular weight of 392.62 g/mol, XLogP of 4.44, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexoxymethyl)heptane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol is sourced from PubChem (CID 18954125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).