4,4-dimethoxy-2-methyl-3-propylcyclobut-2-en-1-one

C10H16O3 — CID 10442388

IUPAC4,4-dimethoxy-2-methyl-3-propylcyclobut-2-en-1-one
SMILESCCCC1=C(C)C(=O)C1(OC)OC
InChIInChI=1S/C10H16O3/c1-5-6-8-7(2)9(11)10(8,12-3)13-4/h5-6H2,1-4H3
InChIKeyFQGSSDBXQUGLAN-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.67
Rot. Bonds4

About 4,4-dimethoxy-2-methyl-3-propylcyclobut-2-en-1-one

4,4-dimethoxy-2-methyl-3-propylcyclobut-2-en-1-one (PubChem CID 10442388) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 4,4-dimethoxy-2-methyl-3-propylcyclobut-2-en-1-one.

Molecular Properties

Compound Name4,4-dimethoxy-2-methyl-3-propylcyclobut-2-en-1-one
PubChem CID10442388
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name4,4-dimethoxy-2-methyl-3-propylcyclobut-2-en-1-one
SMILESCCCC1=C(C)C(=O)C1(OC)OC
InChIInChI=1S/C10H16O3/c1-5-6-8-7(2)9(11)10(8,12-3)13-4/h5-6H2,1-4H3
InChIKeyFQGSSDBXQUGLAN-UHFFFAOYSA-N
XLogP1.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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

4,4-Dimethoxy-2,3-dimethylcyclohex-2-en-1-one
CID 102227138
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
6-butyl-3,4-dimethyl-2H-pyran-5-one
CID 69346729
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
2-Butyl-3,4,4-trimethoxycyclobut-2-en-1-one
CID 10375944
3-[(E)-1-deuteriopent-3-enyl]-4,4-dimethoxy-2-methylcyclobut-2-en-1-one
CID 10420682
3-Butyl-4,4-dimethoxycyclobut-2-en-1-one
CID 10442384
4-Methoxy-2-methyl-3-(3-methylbut-3-enyl)cyclobut-2-en-1-one
CID 10511587
1-Butyl-2-methyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
CID 11138034

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-2-methyl-3-propylcyclobut-2-en-1-one?
The IUPAC name of 4,4-dimethoxy-2-methyl-3-propylcyclobut-2-en-1-one (CID 10442388) is 4,4-dimethoxy-2-methyl-3-propylcyclobut-2-en-1-one.
What is the SMILES notation for 4,4-dimethoxy-2-methyl-3-propylcyclobut-2-en-1-one?
The canonical SMILES for 4,4-dimethoxy-2-methyl-3-propylcyclobut-2-en-1-one is CCCC1=C(C)C(=O)C1(OC)OC.
What is the InChIKey of 4,4-dimethoxy-2-methyl-3-propylcyclobut-2-en-1-one?
The InChIKey is FQGSSDBXQUGLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-5-6-8-7(2)9(11)10(8,12-3)13-4/h5-6H2,1-4H3.
What are the key properties of 4,4-dimethoxy-2-methyl-3-propylcyclobut-2-en-1-one?
4,4-dimethoxy-2-methyl-3-propylcyclobut-2-en-1-one has a molecular weight of 184.23 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-2-methyl-3-propylcyclobut-2-en-1-one is sourced from PubChem (CID 10442388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).