4-methoxy-2-methyl-3-(3-methylbut-3-enyl)cyclobut-2-en-1-one

C11H16O2 — CID 10511587

IUPAC4-methoxy-2-methyl-3-(3-methylbut-3-enyl)cyclobut-2-en-1-one
SMILESC=C(C)CCC1=C(C)C(=O)C1OC
InChIInChI=1S/C11H16O2/c1-7(2)5-6-9-8(3)10(12)11(9)13-4/h11H,1,5-6H2,2-4H3
InChIKeyZIYAILWNMSIDOB-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.26
Rot. Bonds4

About 4-methoxy-2-methyl-3-(3-methylbut-3-enyl)cyclobut-2-en-1-one

4-methoxy-2-methyl-3-(3-methylbut-3-enyl)cyclobut-2-en-1-one (PubChem CID 10511587) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4-methoxy-2-methyl-3-(3-methylbut-3-enyl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name4-methoxy-2-methyl-3-(3-methylbut-3-enyl)cyclobut-2-en-1-one
PubChem CID10511587
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name4-methoxy-2-methyl-3-(3-methylbut-3-enyl)cyclobut-2-en-1-one
SMILESC=C(C)CCC1=C(C)C(=O)C1OC
InChIInChI=1S/C11H16O2/c1-7(2)5-6-9-8(3)10(12)11(9)13-4/h11H,1,5-6H2,2-4H3
InChIKeyZIYAILWNMSIDOB-UHFFFAOYSA-N
XLogP2.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3E,6S,16R)-6-methoxy-3,16-dimethyl-1-oxacyclohexadec-3-ene-2,5-dione
CID 56660110
3-Butyl-4-methoxy-2-propan-2-yl-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 10082847
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
3,4-dimethyl-6-pentyl-2H-pyran-5-one
CID 69345598
6-hexyl-3,4-dimethyl-2H-pyran-5-one
CID 69345871
6-butyl-3,4-dimethyl-2H-pyran-5-one
CID 69346729
4-Methyl-3-oxabicyclo[4.2.0]oct-1(6)-en-5-one
CID 91519459
(3Z,6S,16R)-6-methoxy-3,16-dimethyl-1-oxacyclohexadec-3-ene-2,5-dione
CID 142437243
6-pentyl-2H-pyran-5-one
CID 152583442
4,4-dimethoxy-2-methyl-3-[(E)-pent-3-enyl]cyclobut-2-en-1-one
CID 10013346
3-[(E)-1-deuteriopent-3-enyl]-4,4-dimethoxy-2-methylcyclobut-2-en-1-one
CID 10420682

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methyl-3-(3-methylbut-3-enyl)cyclobut-2-en-1-one?
The IUPAC name of 4-methoxy-2-methyl-3-(3-methylbut-3-enyl)cyclobut-2-en-1-one (CID 10511587) is 4-methoxy-2-methyl-3-(3-methylbut-3-enyl)cyclobut-2-en-1-one.
What is the SMILES notation for 4-methoxy-2-methyl-3-(3-methylbut-3-enyl)cyclobut-2-en-1-one?
The canonical SMILES for 4-methoxy-2-methyl-3-(3-methylbut-3-enyl)cyclobut-2-en-1-one is C=C(C)CCC1=C(C)C(=O)C1OC.
What is the InChIKey of 4-methoxy-2-methyl-3-(3-methylbut-3-enyl)cyclobut-2-en-1-one?
The InChIKey is ZIYAILWNMSIDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-7(2)5-6-9-8(3)10(12)11(9)13-4/h11H,1,5-6H2,2-4H3.
What are the key properties of 4-methoxy-2-methyl-3-(3-methylbut-3-enyl)cyclobut-2-en-1-one?
4-methoxy-2-methyl-3-(3-methylbut-3-enyl)cyclobut-2-en-1-one has a molecular weight of 180.25 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methyl-3-(3-methylbut-3-enyl)cyclobut-2-en-1-one is sourced from PubChem (CID 10511587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).