3-methoxy-4-(3-methylpent-1-ynyl)cyclobut-3-ene-1,2-dione

C11H12O3 — CID 15129436

IUPAC3-methoxy-4-(3-methylpent-1-ynyl)cyclobut-3-ene-1,2-dione
SMILESCCC(C)C#Cc1c(OC)c(=O)c1=O
InChIInChI=1S/C11H12O3/c1-4-7(2)5-6-8-9(12)10(13)11(8)14-3/h7H,4H2,1-3H3
InChIKeyIVMOHFXUYHMPSJ-UHFFFAOYSA-N
MW192.21 g/mol
LogP0.69
Rot. Bonds2

About 3-methoxy-4-(3-methylpent-1-ynyl)cyclobut-3-ene-1,2-dione

3-methoxy-4-(3-methylpent-1-ynyl)cyclobut-3-ene-1,2-dione (PubChem CID 15129436) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 3-methoxy-4-(3-methylpent-1-ynyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-methoxy-4-(3-methylpent-1-ynyl)cyclobut-3-ene-1,2-dione
PubChem CID15129436
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name3-methoxy-4-(3-methylpent-1-ynyl)cyclobut-3-ene-1,2-dione
SMILESCCC(C)C#Cc1c(OC)c(=O)c1=O
InChIInChI=1S/C11H12O3/c1-4-7(2)5-6-8-9(12)10(13)11(8)14-3/h7H,4H2,1-3H3
InChIKeyIVMOHFXUYHMPSJ-UHFFFAOYSA-N
XLogP0.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(3-methylpent-1-ynyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-methoxy-4-(3-methylpent-1-ynyl)cyclobut-3-ene-1,2-dione (CID 15129436) is 3-methoxy-4-(3-methylpent-1-ynyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-methoxy-4-(3-methylpent-1-ynyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-methoxy-4-(3-methylpent-1-ynyl)cyclobut-3-ene-1,2-dione is CCC(C)C#Cc1c(OC)c(=O)c1=O.
What is the InChIKey of 3-methoxy-4-(3-methylpent-1-ynyl)cyclobut-3-ene-1,2-dione?
The InChIKey is IVMOHFXUYHMPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-4-7(2)5-6-8-9(12)10(13)11(8)14-3/h7H,4H2,1-3H3.
What are the key properties of 3-methoxy-4-(3-methylpent-1-ynyl)cyclobut-3-ene-1,2-dione?
3-methoxy-4-(3-methylpent-1-ynyl)cyclobut-3-ene-1,2-dione has a molecular weight of 192.21 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(3-methylpent-1-ynyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 15129436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).