3-butoxy-4-methylcyclobut-3-ene-1,2-dione

C9H12O3 — CID 12614358

IUPAC3-butoxy-4-methylcyclobut-3-ene-1,2-dione
SMILESCCCCOc1c(C)c(=O)c1=O
InChIInChI=1S/C9H12O3/c1-3-4-5-12-9-6(2)7(10)8(9)11/h3-5H2,1-2H3
InChIKeyCJTPRJZORUVTFA-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.77
Rot. Bonds4

About 3-butoxy-4-methylcyclobut-3-ene-1,2-dione

3-butoxy-4-methylcyclobut-3-ene-1,2-dione (PubChem CID 12614358) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3-butoxy-4-methylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-butoxy-4-methylcyclobut-3-ene-1,2-dione
PubChem CID12614358
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3-butoxy-4-methylcyclobut-3-ene-1,2-dione
SMILESCCCCOc1c(C)c(=O)c1=O
InChIInChI=1S/C9H12O3/c1-3-4-5-12-9-6(2)7(10)8(9)11/h3-5H2,1-2H3
InChIKeyCJTPRJZORUVTFA-UHFFFAOYSA-N
XLogP0.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-4-methylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-butoxy-4-methylcyclobut-3-ene-1,2-dione (CID 12614358) is 3-butoxy-4-methylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-butoxy-4-methylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-butoxy-4-methylcyclobut-3-ene-1,2-dione is CCCCOc1c(C)c(=O)c1=O.
What is the InChIKey of 3-butoxy-4-methylcyclobut-3-ene-1,2-dione?
The InChIKey is CJTPRJZORUVTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-3-4-5-12-9-6(2)7(10)8(9)11/h3-5H2,1-2H3.
What are the key properties of 3-butoxy-4-methylcyclobut-3-ene-1,2-dione?
3-butoxy-4-methylcyclobut-3-ene-1,2-dione has a molecular weight of 168.19 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4-methylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 12614358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).