2-tert-butyl-3-ethenyl-4,4-dimethoxycyclobut-2-en-1-one

C12H18O3 — CID 134895156

IUPAC2-tert-butyl-3-ethenyl-4,4-dimethoxycyclobut-2-en-1-one
SMILESC=CC1=C(C(C)(C)C)C(=O)C1(OC)OC
InChIInChI=1S/C12H18O3/c1-7-8-9(11(2,3)4)10(13)12(8,14-5)15-6/h7H,1H2,2-6H3
InChIKeyXNHPUJWMRZYIQR-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.09
Rot. Bonds3

About 2-tert-butyl-3-ethenyl-4,4-dimethoxycyclobut-2-en-1-one

2-tert-butyl-3-ethenyl-4,4-dimethoxycyclobut-2-en-1-one (PubChem CID 134895156) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-tert-butyl-3-ethenyl-4,4-dimethoxycyclobut-2-en-1-one.

Molecular Properties

Compound Name2-tert-butyl-3-ethenyl-4,4-dimethoxycyclobut-2-en-1-one
PubChem CID134895156
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-tert-butyl-3-ethenyl-4,4-dimethoxycyclobut-2-en-1-one
SMILESC=CC1=C(C(C)(C)C)C(=O)C1(OC)OC
InChIInChI=1S/C12H18O3/c1-7-8-9(11(2,3)4)10(13)12(8,14-5)15-6/h7H,1H2,2-6H3
InChIKeyXNHPUJWMRZYIQR-UHFFFAOYSA-N
XLogP2.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-Ditert-butyl-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 15024729
3-Butyl-2-ethenyl-4,4-dimethoxycyclobut-2-en-1-one
CID 9990698
3-But-3-enyl-2-ethenyl-4,4-dimethoxycyclobut-2-en-1-one
CID 10081790
3-Ethenyl-4,4-dimethoxy-2-methylcyclobut-2-en-1-one
CID 10397183
2,3-Bis(ethenyl)-4,4-dimethoxycyclobut-2-en-1-one
CID 10442293
2,4-Ditert-butyl-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 13441610

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-ethenyl-4,4-dimethoxycyclobut-2-en-1-one?
The IUPAC name of 2-tert-butyl-3-ethenyl-4,4-dimethoxycyclobut-2-en-1-one (CID 134895156) is 2-tert-butyl-3-ethenyl-4,4-dimethoxycyclobut-2-en-1-one.
What is the SMILES notation for 2-tert-butyl-3-ethenyl-4,4-dimethoxycyclobut-2-en-1-one?
The canonical SMILES for 2-tert-butyl-3-ethenyl-4,4-dimethoxycyclobut-2-en-1-one is C=CC1=C(C(C)(C)C)C(=O)C1(OC)OC.
What is the InChIKey of 2-tert-butyl-3-ethenyl-4,4-dimethoxycyclobut-2-en-1-one?
The InChIKey is XNHPUJWMRZYIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-7-8-9(11(2,3)4)10(13)12(8,14-5)15-6/h7H,1H2,2-6H3.
What are the key properties of 2-tert-butyl-3-ethenyl-4,4-dimethoxycyclobut-2-en-1-one?
2-tert-butyl-3-ethenyl-4,4-dimethoxycyclobut-2-en-1-one has a molecular weight of 210.27 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-ethenyl-4,4-dimethoxycyclobut-2-en-1-one is sourced from PubChem (CID 134895156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).