2,3,4,4-tetramethoxycyclobut-2-en-1-one

C8H12O5 — CID 12500884

IUPAC2,3,4,4-tetramethoxycyclobut-2-en-1-one
SMILESCOC1=C(OC)C(OC)(OC)C1=O
InChIInChI=1S/C8H12O5/c1-10-5-6(9)8(12-3,13-4)7(5)11-2/h1-4H3
InChIKeyVTWINKPBSMRTEE-UHFFFAOYSA-N
MW188.18 g/mol
LogP0.06
Rot. Bonds4

About 2,3,4,4-tetramethoxycyclobut-2-en-1-one

2,3,4,4-tetramethoxycyclobut-2-en-1-one (PubChem CID 12500884) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is 2,3,4,4-tetramethoxycyclobut-2-en-1-one.

Molecular Properties

Compound Name2,3,4,4-tetramethoxycyclobut-2-en-1-one
PubChem CID12500884
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name2,3,4,4-tetramethoxycyclobut-2-en-1-one
SMILESCOC1=C(OC)C(OC)(OC)C1=O
InChIInChI=1S/C8H12O5/c1-10-5-6(9)8(12-3,13-4)7(5)11-2/h1-4H3
InChIKeyVTWINKPBSMRTEE-UHFFFAOYSA-N
XLogP0.06
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4-tetramethoxycyclobut-2-en-1-one?
The IUPAC name of 2,3,4,4-tetramethoxycyclobut-2-en-1-one (CID 12500884) is 2,3,4,4-tetramethoxycyclobut-2-en-1-one.
What is the SMILES notation for 2,3,4,4-tetramethoxycyclobut-2-en-1-one?
The canonical SMILES for 2,3,4,4-tetramethoxycyclobut-2-en-1-one is COC1=C(OC)C(OC)(OC)C1=O.
What is the InChIKey of 2,3,4,4-tetramethoxycyclobut-2-en-1-one?
The InChIKey is VTWINKPBSMRTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-10-5-6(9)8(12-3,13-4)7(5)11-2/h1-4H3.
What are the key properties of 2,3,4,4-tetramethoxycyclobut-2-en-1-one?
2,3,4,4-tetramethoxycyclobut-2-en-1-one has a molecular weight of 188.18 g/mol, XLogP of 0.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4-tetramethoxycyclobut-2-en-1-one is sourced from PubChem (CID 12500884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).