3-but-3-enyl-2-ethenyl-4,4-dimethoxycyclobut-2-en-1-one

C12H16O3 — CID 10081790

IUPAC3-but-3-enyl-2-ethenyl-4,4-dimethoxycyclobut-2-en-1-one
SMILESC=CCCC1=C(C=C)C(=O)C1(OC)OC
InChIInChI=1S/C12H16O3/c1-5-7-8-10-9(6-2)11(13)12(10,14-3)15-4/h5-6H,1-2,7-8H2,3-4H3
InChIKeyNDCQULKEBUYYNG-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.01
Rot. Bonds6

About 3-but-3-enyl-2-ethenyl-4,4-dimethoxycyclobut-2-en-1-one

3-but-3-enyl-2-ethenyl-4,4-dimethoxycyclobut-2-en-1-one (PubChem CID 10081790) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-but-3-enyl-2-ethenyl-4,4-dimethoxycyclobut-2-en-1-one.

Molecular Properties

Compound Name3-but-3-enyl-2-ethenyl-4,4-dimethoxycyclobut-2-en-1-one
PubChem CID10081790
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-but-3-enyl-2-ethenyl-4,4-dimethoxycyclobut-2-en-1-one
SMILESC=CCCC1=C(C=C)C(=O)C1(OC)OC
InChIInChI=1S/C12H16O3/c1-5-7-8-10-9(6-2)11(13)12(10,14-3)15-4/h5-6H,1-2,7-8H2,3-4H3
InChIKeyNDCQULKEBUYYNG-UHFFFAOYSA-N
XLogP2.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-but-3-enyl-2-ethenyl-4,4-dimethoxycyclobut-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(3-methylbut-3-enyl)cyclobut-2-en-1-one
CID 10242225
4,4-dimethoxy-2-methyl-3-[(Z)-pent-3-enyl]cyclobut-2-en-1-one
CID 10375827
(1-Acetyloxy-6-oxo-2-propylcyclohexa-2,4-dien-1-yl) acetate
CID 70534936
(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
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-Ethenyl-4,4-dimethoxy-2-methylcyclobut-2-en-1-one
CID 10397183
3-[(E)-1-deuteriopent-3-enyl]-4,4-dimethoxy-2-methylcyclobut-2-en-1-one
CID 10420682
2,3-Bis(ethenyl)-4,4-dimethoxycyclobut-2-en-1-one
CID 10442293
3-Butyl-4,4-dimethoxycyclobut-2-en-1-one
CID 10442384

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-2-ethenyl-4,4-dimethoxycyclobut-2-en-1-one?
The IUPAC name of 3-but-3-enyl-2-ethenyl-4,4-dimethoxycyclobut-2-en-1-one (CID 10081790) is 3-but-3-enyl-2-ethenyl-4,4-dimethoxycyclobut-2-en-1-one.
What is the SMILES notation for 3-but-3-enyl-2-ethenyl-4,4-dimethoxycyclobut-2-en-1-one?
The canonical SMILES for 3-but-3-enyl-2-ethenyl-4,4-dimethoxycyclobut-2-en-1-one is C=CCCC1=C(C=C)C(=O)C1(OC)OC.
What is the InChIKey of 3-but-3-enyl-2-ethenyl-4,4-dimethoxycyclobut-2-en-1-one?
The InChIKey is NDCQULKEBUYYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-5-7-8-10-9(6-2)11(13)12(10,14-3)15-4/h5-6H,1-2,7-8H2,3-4H3.
What are the key properties of 3-but-3-enyl-2-ethenyl-4,4-dimethoxycyclobut-2-en-1-one?
3-but-3-enyl-2-ethenyl-4,4-dimethoxycyclobut-2-en-1-one has a molecular weight of 208.26 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-2-ethenyl-4,4-dimethoxycyclobut-2-en-1-one is sourced from PubChem (CID 10081790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).