2,3,4-trimethoxy-4-(2-methylbut-3-en-2-yl)cyclobut-2-en-1-one

C12H18O4 — CID 15701466

IUPAC2,3,4-trimethoxy-4-(2-methylbut-3-en-2-yl)cyclobut-2-en-1-one
SMILESC=CC(C)(C)C1(OC)C(=O)C(OC)=C1OC
InChIInChI=1S/C12H18O4/c1-7-11(2,3)12(16-6)9(13)8(14-4)10(12)15-5/h7H,1H2,2-6H3
InChIKeyNPYPMEYCHKXSGR-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.67
Rot. Bonds5

About 2,3,4-trimethoxy-4-(2-methylbut-3-en-2-yl)cyclobut-2-en-1-one

2,3,4-trimethoxy-4-(2-methylbut-3-en-2-yl)cyclobut-2-en-1-one (PubChem CID 15701466) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2,3,4-trimethoxy-4-(2-methylbut-3-en-2-yl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name2,3,4-trimethoxy-4-(2-methylbut-3-en-2-yl)cyclobut-2-en-1-one
PubChem CID15701466
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2,3,4-trimethoxy-4-(2-methylbut-3-en-2-yl)cyclobut-2-en-1-one
SMILESC=CC(C)(C)C1(OC)C(=O)C(OC)=C1OC
InChIInChI=1S/C12H18O4/c1-7-11(2,3)12(16-6)9(13)8(14-4)10(12)15-5/h7H,1H2,2-6H3
InChIKeyNPYPMEYCHKXSGR-UHFFFAOYSA-N
XLogP1.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3,4-Trimethoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593192
2,3,4-Trimethoxy-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one
CID 15701473
4-Tert-butyl-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 14112421
4-But-3-en-2-yl-2,3,4-trimethoxycyclobut-2-en-1-one
CID 15701467
4-Ethenyl-2,3,4-triethoxycyclobut-2-en-1-one
CID 121011201

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethoxy-4-(2-methylbut-3-en-2-yl)cyclobut-2-en-1-one?
The IUPAC name of 2,3,4-trimethoxy-4-(2-methylbut-3-en-2-yl)cyclobut-2-en-1-one (CID 15701466) is 2,3,4-trimethoxy-4-(2-methylbut-3-en-2-yl)cyclobut-2-en-1-one.
What is the SMILES notation for 2,3,4-trimethoxy-4-(2-methylbut-3-en-2-yl)cyclobut-2-en-1-one?
The canonical SMILES for 2,3,4-trimethoxy-4-(2-methylbut-3-en-2-yl)cyclobut-2-en-1-one is C=CC(C)(C)C1(OC)C(=O)C(OC)=C1OC.
What is the InChIKey of 2,3,4-trimethoxy-4-(2-methylbut-3-en-2-yl)cyclobut-2-en-1-one?
The InChIKey is NPYPMEYCHKXSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-7-11(2,3)12(16-6)9(13)8(14-4)10(12)15-5/h7H,1H2,2-6H3.
What are the key properties of 2,3,4-trimethoxy-4-(2-methylbut-3-en-2-yl)cyclobut-2-en-1-one?
2,3,4-trimethoxy-4-(2-methylbut-3-en-2-yl)cyclobut-2-en-1-one has a molecular weight of 226.27 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethoxy-4-(2-methylbut-3-en-2-yl)cyclobut-2-en-1-one is sourced from PubChem (CID 15701466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).