3-ethenyl-4,4-dimethoxy-2-methylcyclobut-2-en-1-one

C9H12O3 — CID 10397183

IUPAC3-ethenyl-4,4-dimethoxy-2-methylcyclobut-2-en-1-one
SMILESC=CC1=C(C)C(=O)C1(OC)OC
InChIInChI=1S/C9H12O3/c1-5-7-6(2)8(10)9(7,11-3)12-4/h5H,1H2,2-4H3
InChIKeyFMVVRSJAKSDSGV-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.06
Rot. Bonds3

About 3-ethenyl-4,4-dimethoxy-2-methylcyclobut-2-en-1-one

3-ethenyl-4,4-dimethoxy-2-methylcyclobut-2-en-1-one (PubChem CID 10397183) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3-ethenyl-4,4-dimethoxy-2-methylcyclobut-2-en-1-one.

Molecular Properties

Compound Name3-ethenyl-4,4-dimethoxy-2-methylcyclobut-2-en-1-one
PubChem CID10397183
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3-ethenyl-4,4-dimethoxy-2-methylcyclobut-2-en-1-one
SMILESC=CC1=C(C)C(=O)C1(OC)OC
InChIInChI=1S/C9H12O3/c1-5-7-6(2)8(10)9(7,11-3)12-4/h5H,1H2,2-4H3
InChIKeyFMVVRSJAKSDSGV-UHFFFAOYSA-N
XLogP1.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.06
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

6,6-Dimethoxy-4-prop-2-enylcyclohexa-2,4-dien-1-one
CID 11052517
6,6-Dimethoxy-4-methylcyclohexa-2,4-dien-1-one
CID 12153808
6,6-Dimethoxy-5-methylcyclohexa-2,4-dien-1-one
CID 101085250
6,6-Dimethoxy-4,5-dimethylcyclohexa-2,4-dien-1-one
CID 101443931
5-Ethyl-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 101899226
2-Tert-butyl-3-ethenyl-4,4-dimethoxycyclobut-2-en-1-one
CID 134895156
4,4-dimethoxy-2-methyl-3-[(Z)-pent-3-enyl]cyclobut-2-en-1-one
CID 10375827
(2Z,4E,8E,9Z)-7,7-dimethoxy-5-[(Z)-prop-1-enyl]-8-prop-2-enylidenedodeca-2,4,9,11-tetraen-6-one
CID 138643983
1,2-Di(cyclohexa-1,5-dien-1-yl)-2,2-dimethoxyethanone
CID 145055882
3-Butyl-2-ethenyl-4,4-dimethoxycyclobut-2-en-1-one
CID 9990698
4,4-dimethoxy-2-methyl-3-[(E)-pent-3-enyl]cyclobut-2-en-1-one
CID 10013346
3-But-3-enyl-2-ethenyl-4,4-dimethoxycyclobut-2-en-1-one
CID 10081790

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-4,4-dimethoxy-2-methylcyclobut-2-en-1-one?
The IUPAC name of 3-ethenyl-4,4-dimethoxy-2-methylcyclobut-2-en-1-one (CID 10397183) is 3-ethenyl-4,4-dimethoxy-2-methylcyclobut-2-en-1-one.
What is the SMILES notation for 3-ethenyl-4,4-dimethoxy-2-methylcyclobut-2-en-1-one?
The canonical SMILES for 3-ethenyl-4,4-dimethoxy-2-methylcyclobut-2-en-1-one is C=CC1=C(C)C(=O)C1(OC)OC.
What is the InChIKey of 3-ethenyl-4,4-dimethoxy-2-methylcyclobut-2-en-1-one?
The InChIKey is FMVVRSJAKSDSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-5-7-6(2)8(10)9(7,11-3)12-4/h5H,1H2,2-4H3.
What are the key properties of 3-ethenyl-4,4-dimethoxy-2-methylcyclobut-2-en-1-one?
3-ethenyl-4,4-dimethoxy-2-methylcyclobut-2-en-1-one has a molecular weight of 168.19 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-4,4-dimethoxy-2-methylcyclobut-2-en-1-one is sourced from PubChem (CID 10397183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).