3-methoxy-4-propan-2-ylcyclobut-3-ene-1,2-dione

C8H10O3 — CID 10630715

IUPAC3-methoxy-4-propan-2-ylcyclobut-3-ene-1,2-dione
SMILESCOc1c(C(C)C)c(=O)c1=O
InChIInChI=1S/C8H10O3/c1-4(2)5-6(9)7(10)8(5)11-3/h4H,1-3H3
InChIKeyHETBRCDBVLXHEG-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.41
Rot. Bonds2

About 3-methoxy-4-propan-2-ylcyclobut-3-ene-1,2-dione

3-methoxy-4-propan-2-ylcyclobut-3-ene-1,2-dione (PubChem CID 10630715) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 3-methoxy-4-propan-2-ylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-methoxy-4-propan-2-ylcyclobut-3-ene-1,2-dione
PubChem CID10630715
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name3-methoxy-4-propan-2-ylcyclobut-3-ene-1,2-dione
SMILESCOc1c(C(C)C)c(=O)c1=O
InChIInChI=1S/C8H10O3/c1-4(2)5-6(9)7(10)8(5)11-3/h4H,1-3H3
InChIKeyHETBRCDBVLXHEG-UHFFFAOYSA-N
XLogP0.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-propan-2-ylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-methoxy-4-propan-2-ylcyclobut-3-ene-1,2-dione (CID 10630715) is 3-methoxy-4-propan-2-ylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-methoxy-4-propan-2-ylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-methoxy-4-propan-2-ylcyclobut-3-ene-1,2-dione is COc1c(C(C)C)c(=O)c1=O.
What is the InChIKey of 3-methoxy-4-propan-2-ylcyclobut-3-ene-1,2-dione?
The InChIKey is HETBRCDBVLXHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-4(2)5-6(9)7(10)8(5)11-3/h4H,1-3H3.
What are the key properties of 3-methoxy-4-propan-2-ylcyclobut-3-ene-1,2-dione?
3-methoxy-4-propan-2-ylcyclobut-3-ene-1,2-dione has a molecular weight of 154.16 g/mol, XLogP of 0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-propan-2-ylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10630715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).