bis[1-(2-hexoxyethoxy)ethyl] hexanedioate

C26H50O8 — CID 87924919

IUPACbis[1-(2-hexoxyethoxy)ethyl] hexanedioate
SMILESCCCCCCOCCOC(C)OC(=O)CCCCC(=O)OC(C)OCCOCCCCCC
InChIInChI=1S/C26H50O8/c1-5-7-9-13-17-29-19-21-31-23(3)33-25(27)15-11-12-16-26(28)34-24(4)32-22-20-30-18-14-10-8-6-2/h23-24H,5-22H2,1-4H3
InChIKeyDJYJGBWYJNMVLJ-UHFFFAOYSA-N
MW490.68 g/mol
LogP5.55
Rot. Bonds25

About bis[1-(2-hexoxyethoxy)ethyl] hexanedioate

bis[1-(2-hexoxyethoxy)ethyl] hexanedioate (PubChem CID 87924919) has the molecular formula C26H50O8 and a molecular weight of 490.68 g/mol. Its IUPAC name is bis[1-(2-hexoxyethoxy)ethyl] hexanedioate.

Molecular Properties

Compound Namebis[1-(2-hexoxyethoxy)ethyl] hexanedioate
PubChem CID87924919
Molecular FormulaC26H50O8
Molecular Weight490.68 g/mol
Exact Mass490.35
IUPAC Namebis[1-(2-hexoxyethoxy)ethyl] hexanedioate
SMILESCCCCCCOCCOC(C)OC(=O)CCCCC(=O)OC(C)OCCOCCCCCC
InChIInChI=1S/C26H50O8/c1-5-7-9-13-17-29-19-21-31-23(3)33-25(27)15-11-12-16-26(28)34-24(4)32-22-20-30-18-14-10-8-6-2/h23-24H,5-22H2,1-4H3
InChIKeyDJYJGBWYJNMVLJ-UHFFFAOYSA-N
XLogP5.55
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 4-(2-dodecoxyethoxy)butanoate
CID 121469783
propan-2-yl 4-[2-(2-hexoxyethoxy)ethoxy]butanoate
CID 121469801
heptan-2-yl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470189
heptan-2-yl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate
CID 121470234
octan-2-yl 4-(2-nonoxyethoxy)butanoate
CID 121469741
heptan-2-yl 4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469872
octan-2-yl 4-[2-(2-decoxyethoxy)ethoxy]butanoate
CID 121469685
butan-2-yl 3-hexoxypropanoate
CID 59789565
heptyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate
CID 121470147
dodecyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate
CID 121469697
octyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate
CID 121469565
1,3-di(henicosoxy)propan-2-yl docosanoate
CID 22082416

Frequently Asked Questions

What is the IUPAC name of bis[1-(2-hexoxyethoxy)ethyl] hexanedioate?
The IUPAC name of bis[1-(2-hexoxyethoxy)ethyl] hexanedioate (CID 87924919) is bis[1-(2-hexoxyethoxy)ethyl] hexanedioate.
What is the SMILES notation for bis[1-(2-hexoxyethoxy)ethyl] hexanedioate?
The canonical SMILES for bis[1-(2-hexoxyethoxy)ethyl] hexanedioate is CCCCCCOCCOC(C)OC(=O)CCCCC(=O)OC(C)OCCOCCCCCC.
What is the InChIKey of bis[1-(2-hexoxyethoxy)ethyl] hexanedioate?
The InChIKey is DJYJGBWYJNMVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O8/c1-5-7-9-13-17-29-19-21-31-23(3)33-25(27)15-11-12-16-26(28)34-24(4)32-22-20-30-18-14-10-8-6-2/h23-24H,5-22H2,1-4H3.
What are the key properties of bis[1-(2-hexoxyethoxy)ethyl] hexanedioate?
bis[1-(2-hexoxyethoxy)ethyl] hexanedioate has a molecular weight of 490.68 g/mol, XLogP of 5.55, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(2-hexoxyethoxy)ethyl] hexanedioate is sourced from PubChem (CID 87924919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).