2-ethylhexyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate

C22H44O6 — CID 121469950

IUPAC2-ethylhexyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate
SMILESCCCCOCCOCCOCCOCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C22H44O6/c1-4-7-10-21(6-3)20-28-22(23)11-9-13-25-15-17-27-19-18-26-16-14-24-12-8-5-2/h21H,4-20H2,1-3H3
InChIKeyYBIFBPSZZAJSDK-UHFFFAOYSA-N
MW404.59 g/mol
LogP4.39
Rot. Bonds22

About 2-ethylhexyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate

2-ethylhexyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate (PubChem CID 121469950) has the molecular formula C22H44O6 and a molecular weight of 404.59 g/mol. Its IUPAC name is 2-ethylhexyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate.

Molecular Properties

Compound Name2-ethylhexyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate
PubChem CID121469950
Molecular FormulaC22H44O6
Molecular Weight404.59 g/mol
Exact Mass404.31
IUPAC Name2-ethylhexyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate
SMILESCCCCOCCOCCOCCOCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C22H44O6/c1-4-7-10-21(6-3)20-28-22(23)11-9-13-25-15-17-27-19-18-26-16-14-24-12-8-5-2/h21H,4-20H2,1-3H3
InChIKeyYBIFBPSZZAJSDK-UHFFFAOYSA-N
XLogP4.39
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-[2-(2-butoxyethoxy)ethyl] 6-O-(2-ethylhexyl) hexanedioate
CID 141478579
2-ethylhexyl 16-[16-(2-ethylhexoxy)-16-oxohexadecoxy]hexadecanoate
CID 91184211
2-butyloctyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470052
2-butyloctyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate
CID 121469904
bis(2-ethylhexyl) nonanedioate
CID 7642
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
2-hexyldecyl 4-[2-(2-dodecoxyethoxy)ethoxy]butanoate
CID 121469457
2-hexyldecyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
CID 121470321
2-butyloctyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate
CID 121469346
1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate
CID 91707746
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate?
The IUPAC name of 2-ethylhexyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate (CID 121469950) is 2-ethylhexyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate.
What is the SMILES notation for 2-ethylhexyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate?
The canonical SMILES for 2-ethylhexyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate is CCCCOCCOCCOCCOCCCC(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate?
The InChIKey is YBIFBPSZZAJSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O6/c1-4-7-10-21(6-3)20-28-22(23)11-9-13-25-15-17-27-19-18-26-16-14-24-12-8-5-2/h21H,4-20H2,1-3H3.
What are the key properties of 2-ethylhexyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate?
2-ethylhexyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate has a molecular weight of 404.59 g/mol, XLogP of 4.39, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate is sourced from PubChem (CID 121469950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).