1-O-[2-(2-butoxyethoxy)ethyl] 6-O-(2-ethylhexyl) hexanedioate

C22H42O6 — CID 141478579

IUPAC1-O-[2-(2-butoxyethoxy)ethyl] 6-O-(2-ethylhexyl) hexanedioate
SMILESCCCCOCCOCCOC(=O)CCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C22H42O6/c1-4-7-11-20(6-3)19-28-22(24)13-10-9-12-21(23)27-18-17-26-16-15-25-14-8-5-2/h20H,4-19H2,1-3H3
InChIKeyWLGOYHILHDOWPV-UHFFFAOYSA-N
MW402.57 g/mol
LogP4.68
Rot. Bonds20

About 1-O-[2-(2-butoxyethoxy)ethyl] 6-O-(2-ethylhexyl) hexanedioate

1-O-[2-(2-butoxyethoxy)ethyl] 6-O-(2-ethylhexyl) hexanedioate (PubChem CID 141478579) has the molecular formula C22H42O6 and a molecular weight of 402.57 g/mol. Its IUPAC name is 1-O-[2-(2-butoxyethoxy)ethyl] 6-O-(2-ethylhexyl) hexanedioate.

Molecular Properties

Compound Name1-O-[2-(2-butoxyethoxy)ethyl] 6-O-(2-ethylhexyl) hexanedioate
PubChem CID141478579
Molecular FormulaC22H42O6
Molecular Weight402.57 g/mol
Exact Mass402.30
IUPAC Name1-O-[2-(2-butoxyethoxy)ethyl] 6-O-(2-ethylhexyl) hexanedioate
SMILESCCCCOCCOCCOC(=O)CCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C22H42O6/c1-4-7-11-20(6-3)19-28-22(24)13-10-9-12-21(23)27-18-17-26-16-15-25-14-8-5-2/h20H,4-19H2,1-3H3
InChIKeyWLGOYHILHDOWPV-UHFFFAOYSA-N
XLogP4.68
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 54.68
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

2-ethylhexyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469950
2-ethylhexyl 16-[16-(2-ethylhexoxy)-16-oxohexadecoxy]hexadecanoate
CID 91184211
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297
2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate
CID 13071650
1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate
CID 91707746
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
2-ethylundecyl nonanoate
CID 176969573

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2-butoxyethoxy)ethyl] 6-O-(2-ethylhexyl) hexanedioate?
The IUPAC name of 1-O-[2-(2-butoxyethoxy)ethyl] 6-O-(2-ethylhexyl) hexanedioate (CID 141478579) is 1-O-[2-(2-butoxyethoxy)ethyl] 6-O-(2-ethylhexyl) hexanedioate.
What is the SMILES notation for 1-O-[2-(2-butoxyethoxy)ethyl] 6-O-(2-ethylhexyl) hexanedioate?
The canonical SMILES for 1-O-[2-(2-butoxyethoxy)ethyl] 6-O-(2-ethylhexyl) hexanedioate is CCCCOCCOCCOC(=O)CCCCC(=O)OCC(CC)CCCC.
What is the InChIKey of 1-O-[2-(2-butoxyethoxy)ethyl] 6-O-(2-ethylhexyl) hexanedioate?
The InChIKey is WLGOYHILHDOWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O6/c1-4-7-11-20(6-3)19-28-22(24)13-10-9-12-21(23)27-18-17-26-16-15-25-14-8-5-2/h20H,4-19H2,1-3H3.
What are the key properties of 1-O-[2-(2-butoxyethoxy)ethyl] 6-O-(2-ethylhexyl) hexanedioate?
1-O-[2-(2-butoxyethoxy)ethyl] 6-O-(2-ethylhexyl) hexanedioate has a molecular weight of 402.57 g/mol, XLogP of 4.68, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(2-butoxyethoxy)ethyl] 6-O-(2-ethylhexyl) hexanedioate is sourced from PubChem (CID 141478579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).