3,4-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]cyclobut-3-ene-1,2-dione

C22H38O12 — CID 169054321

IUPAC3,4-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]cyclobut-3-ene-1,2-dione
SMILESCOCCOCCOCCOCCOc1c(OCCOCCOCCOCCOC)c(=O)c1=O
InChIInChI=1S/C22H38O12/c1-25-3-5-27-7-9-29-11-13-31-15-17-33-21-19(23)20(24)22(21)34-18-16-32-14-12-30-10-8-28-6-4-26-2/h3-18H2,1-2H3
InChIKeyUJXZXYUXDQBKTK-UHFFFAOYSA-N
MW494.53 g/mol
LogP-0.57
Rot. Bonds26

About 3,4-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]cyclobut-3-ene-1,2-dione

3,4-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]cyclobut-3-ene-1,2-dione (PubChem CID 169054321) has the molecular formula C22H38O12 and a molecular weight of 494.53 g/mol. Its IUPAC name is 3,4-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3,4-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]cyclobut-3-ene-1,2-dione
PubChem CID169054321
Molecular FormulaC22H38O12
Molecular Weight494.53 g/mol
Exact Mass494.24
IUPAC Name3,4-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]cyclobut-3-ene-1,2-dione
SMILESCOCCOCCOCCOCCOc1c(OCCOCCOCCOCCOC)c(=O)c1=O
InChIInChI=1S/C22H38O12/c1-25-3-5-27-7-9-29-11-13-31-15-17-33-21-19(23)20(24)22(21)34-18-16-32-14-12-30-10-8-28-6-4-26-2/h3-18H2,1-2H3
InChIKeyUJXZXYUXDQBKTK-UHFFFAOYSA-N
XLogP-0.57
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.53
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane
CID 87439194
1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane
CID 8189
1,2-dimethoxyethane;1-methoxy-2-(2-methoxyethoxy)ethane;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane;1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane
CID 159847962
2,3-bis[2-(2-methoxyethoxy)ethoxy]naphthalene-1,4-dione
CID 132569255
2-[2-(2-methoxyethoxy)ethoxy]-1,3-dimethylbenzene
CID 83057558
CID 173303266
CID 173303266
1-methoxy-2-(2-methoxyethoxy)ethane;tellane
CID 175355772
CID 172826348
CID 172826348
lithium bis(1-methoxy-2-(2-methoxyethoxy)ethane)
CID 5257331
1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane;neodymium
CID 161321430
1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-methoxyethane
CID 19982973
1,2-dimethoxyethane;1-ethoxy-2-(2-ethoxyethoxy)ethane
CID 159445382

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3,4-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]cyclobut-3-ene-1,2-dione (CID 169054321) is 3,4-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3,4-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3,4-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]cyclobut-3-ene-1,2-dione is COCCOCCOCCOCCOc1c(OCCOCCOCCOCCOC)c(=O)c1=O.
What is the InChIKey of 3,4-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]cyclobut-3-ene-1,2-dione?
The InChIKey is UJXZXYUXDQBKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O12/c1-25-3-5-27-7-9-29-11-13-31-15-17-33-21-19(23)20(24)22(21)34-18-16-32-14-12-30-10-8-28-6-4-26-2/h3-18H2,1-2H3.
What are the key properties of 3,4-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]cyclobut-3-ene-1,2-dione?
3,4-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]cyclobut-3-ene-1,2-dione has a molecular weight of 494.53 g/mol, XLogP of -0.57, 26 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 169054321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).