2-[2-(2-ethylhexoxy)ethoxy]ethyl 2-methylbutanoate

C17H34O4 — CID 88869563

IUPAC2-[2-(2-ethylhexoxy)ethoxy]ethyl 2-methylbutanoate
SMILESCCCCC(CC)COCCOCCOC(=O)C(C)CC
InChIInChI=1S/C17H34O4/c1-5-8-9-16(7-3)14-20-11-10-19-12-13-21-17(18)15(4)6-2/h15-16H,5-14H2,1-4H3
InChIKeyXLNKRXVLGSPYJZ-UHFFFAOYSA-N
MW302.46 g/mol
LogP3.83
Rot. Bonds14

About 2-[2-(2-ethylhexoxy)ethoxy]ethyl 2-methylbutanoate

2-[2-(2-ethylhexoxy)ethoxy]ethyl 2-methylbutanoate (PubChem CID 88869563) has the molecular formula C17H34O4 and a molecular weight of 302.46 g/mol. Its IUPAC name is 2-[2-(2-ethylhexoxy)ethoxy]ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-[2-(2-ethylhexoxy)ethoxy]ethyl 2-methylbutanoate
PubChem CID88869563
Molecular FormulaC17H34O4
Molecular Weight302.46 g/mol
Exact Mass302.25
IUPAC Name2-[2-(2-ethylhexoxy)ethoxy]ethyl 2-methylbutanoate
SMILESCCCCC(CC)COCCOCCOC(=O)C(C)CC
InChIInChI=1S/C17H34O4/c1-5-8-9-16(7-3)14-20-11-10-19-12-13-21-17(18)15(4)6-2/h15-16H,5-14H2,1-4H3
InChIKeyXLNKRXVLGSPYJZ-UHFFFAOYSA-N
XLogP3.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl 2-methylbutanoate
CID 3023949
2-[2-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 86129872
1-[4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]butoxy]dodecane
CID 129302674
2-ethylhexyl 4-ethyl-2-methyloctanoate
CID 150137070
2-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 156631959
2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethanol;sulfuric acid
CID 87749603
3-[2-(2-chloroethoxy)ethoxymethyl]heptane
CID 63664806
3-[2-(2-methylhexoxy)ethoxymethyl]octane
CID 171470353
1-O-[2-(2-butoxyethoxy)ethyl] 6-O-(2-ethylhexyl) hexanedioate
CID 141478579
8-methylnonyl 4-[2-(2-ethylhexoxy)ethoxy]butanoate
CID 121469699
16-methylheptadecyl 4-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]butanoate
CID 121469986
2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbutanoate
CID 58473820

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethylhexoxy)ethoxy]ethyl 2-methylbutanoate?
The IUPAC name of 2-[2-(2-ethylhexoxy)ethoxy]ethyl 2-methylbutanoate (CID 88869563) is 2-[2-(2-ethylhexoxy)ethoxy]ethyl 2-methylbutanoate.
What is the SMILES notation for 2-[2-(2-ethylhexoxy)ethoxy]ethyl 2-methylbutanoate?
The canonical SMILES for 2-[2-(2-ethylhexoxy)ethoxy]ethyl 2-methylbutanoate is CCCCC(CC)COCCOCCOC(=O)C(C)CC.
What is the InChIKey of 2-[2-(2-ethylhexoxy)ethoxy]ethyl 2-methylbutanoate?
The InChIKey is XLNKRXVLGSPYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O4/c1-5-8-9-16(7-3)14-20-11-10-19-12-13-21-17(18)15(4)6-2/h15-16H,5-14H2,1-4H3.
What are the key properties of 2-[2-(2-ethylhexoxy)ethoxy]ethyl 2-methylbutanoate?
2-[2-(2-ethylhexoxy)ethoxy]ethyl 2-methylbutanoate has a molecular weight of 302.46 g/mol, XLogP of 3.83, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethylhexoxy)ethoxy]ethyl 2-methylbutanoate is sourced from PubChem (CID 88869563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).