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

C10H16O3 — CID 10442384

IUPAC3-butyl-4,4-dimethoxycyclobut-2-en-1-one
SMILESCCCCC1=CC(=O)C1(OC)OC
InChIInChI=1S/C10H16O3/c1-4-5-6-8-7-9(11)10(8,12-2)13-3/h7H,4-6H2,1-3H3
InChIKeyPUYVRHLYFUIEGO-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.67
Rot. Bonds5

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

3-butyl-4,4-dimethoxycyclobut-2-en-1-one (PubChem CID 10442384) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 3-butyl-4,4-dimethoxycyclobut-2-en-1-one.

Molecular Properties

Compound Name3-butyl-4,4-dimethoxycyclobut-2-en-1-one
PubChem CID10442384
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name3-butyl-4,4-dimethoxycyclobut-2-en-1-one
SMILESCCCCC1=CC(=O)C1(OC)OC
InChIInChI=1S/C10H16O3/c1-4-5-6-8-7-9(11)10(8,12-2)13-3/h7H,4-6H2,1-3H3
InChIKeyPUYVRHLYFUIEGO-UHFFFAOYSA-N
XLogP1.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.67
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

5-O-ethyl 1-O-methyl (Z)-4-oxo-3-pentylpent-2-enedioate
CID 101412874
Methyl 2,2-dimethoxy-2-(3-oxocyclohexen-1-yl)acetate
CID 134918347
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
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
3-[(E)-1-deuteriopent-3-enyl]-4,4-dimethoxy-2-methylcyclobut-2-en-1-one
CID 10420682
4,4-Dimethoxy-2-methyl-3-propylcyclobut-2-en-1-one
CID 10442388
4-Methoxy-2-methyl-3-(3-methylbut-3-enyl)cyclobut-2-en-1-one
CID 10511587
4-Methoxy-3-(3-methylbut-3-enyl)-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one
CID 10608959
4-methoxy-3-[(Z)-3-methylpent-3-enyl]-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one
CID 10704867

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4,4-dimethoxycyclobut-2-en-1-one?
The IUPAC name of 3-butyl-4,4-dimethoxycyclobut-2-en-1-one (CID 10442384) is 3-butyl-4,4-dimethoxycyclobut-2-en-1-one.
What is the SMILES notation for 3-butyl-4,4-dimethoxycyclobut-2-en-1-one?
The canonical SMILES for 3-butyl-4,4-dimethoxycyclobut-2-en-1-one is CCCCC1=CC(=O)C1(OC)OC.
What is the InChIKey of 3-butyl-4,4-dimethoxycyclobut-2-en-1-one?
The InChIKey is PUYVRHLYFUIEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-5-6-8-7-9(11)10(8,12-2)13-3/h7H,4-6H2,1-3H3.
What are the key properties of 3-butyl-4,4-dimethoxycyclobut-2-en-1-one?
3-butyl-4,4-dimethoxycyclobut-2-en-1-one has a molecular weight of 184.23 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4,4-dimethoxycyclobut-2-en-1-one is sourced from PubChem (CID 10442384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).