2-ethenyl-3,4,4-trimethoxycyclobut-2-en-1-one

C9H12O4 — CID 10012607

IUPAC2-ethenyl-3,4,4-trimethoxycyclobut-2-en-1-one
SMILESC=CC1=C(OC)C(OC)(OC)C1=O
InChIInChI=1S/C9H12O4/c1-5-6-7(10)9(12-3,13-4)8(6)11-2/h5H,1H2,2-4H3
InChIKeyROOFDPDCAZLWRM-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.64
Rot. Bonds4

About 2-ethenyl-3,4,4-trimethoxycyclobut-2-en-1-one

2-ethenyl-3,4,4-trimethoxycyclobut-2-en-1-one (PubChem CID 10012607) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-ethenyl-3,4,4-trimethoxycyclobut-2-en-1-one.

Molecular Properties

Compound Name2-ethenyl-3,4,4-trimethoxycyclobut-2-en-1-one
PubChem CID10012607
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2-ethenyl-3,4,4-trimethoxycyclobut-2-en-1-one
SMILESC=CC1=C(OC)C(OC)(OC)C1=O
InChIInChI=1S/C9H12O4/c1-5-6-7(10)9(12-3,13-4)8(6)11-2/h5H,1H2,2-4H3
InChIKeyROOFDPDCAZLWRM-UHFFFAOYSA-N
XLogP0.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-Cyclohexadien-1-one, 5,6,6-trimethoxy-
CID 11401166
2-Ethenyl-3,4,4-triethoxycyclobut-2-en-1-one
CID 121011202
3,4,4-Trimethoxy-2-methylcyclobut-2-en-1-one
CID 10397241

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-3,4,4-trimethoxycyclobut-2-en-1-one?
The IUPAC name of 2-ethenyl-3,4,4-trimethoxycyclobut-2-en-1-one (CID 10012607) is 2-ethenyl-3,4,4-trimethoxycyclobut-2-en-1-one.
What is the SMILES notation for 2-ethenyl-3,4,4-trimethoxycyclobut-2-en-1-one?
The canonical SMILES for 2-ethenyl-3,4,4-trimethoxycyclobut-2-en-1-one is C=CC1=C(OC)C(OC)(OC)C1=O.
What is the InChIKey of 2-ethenyl-3,4,4-trimethoxycyclobut-2-en-1-one?
The InChIKey is ROOFDPDCAZLWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-5-6-7(10)9(12-3,13-4)8(6)11-2/h5H,1H2,2-4H3.
What are the key properties of 2-ethenyl-3,4,4-trimethoxycyclobut-2-en-1-one?
2-ethenyl-3,4,4-trimethoxycyclobut-2-en-1-one has a molecular weight of 184.19 g/mol, XLogP of 0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-3,4,4-trimethoxycyclobut-2-en-1-one is sourced from PubChem (CID 10012607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).