2-(2-methoxy-3,4-dioxocyclobuten-1-yl)-2-methylpropanal

C9H10O4 — CID 10419813

IUPAC2-(2-methoxy-3,4-dioxocyclobuten-1-yl)-2-methylpropanal
SMILESCOc1c(C(C)(C)C=O)c(=O)c1=O
InChIInChI=1S/C9H10O4/c1-9(2,4-10)5-6(11)7(12)8(5)13-3/h4H,1-3H3
InChIKeyZRXICSLFAJDYFF-UHFFFAOYSA-N
MW182.17 g/mol
LogP-0.23
Rot. Bonds3

About 2-(2-methoxy-3,4-dioxocyclobuten-1-yl)-2-methylpropanal

2-(2-methoxy-3,4-dioxocyclobuten-1-yl)-2-methylpropanal (PubChem CID 10419813) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 2-(2-methoxy-3,4-dioxocyclobuten-1-yl)-2-methylpropanal.

Molecular Properties

Compound Name2-(2-methoxy-3,4-dioxocyclobuten-1-yl)-2-methylpropanal
PubChem CID10419813
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name2-(2-methoxy-3,4-dioxocyclobuten-1-yl)-2-methylpropanal
SMILESCOc1c(C(C)(C)C=O)c(=O)c1=O
InChIInChI=1S/C9H10O4/c1-9(2,4-10)5-6(11)7(12)8(5)13-3/h4H,1-3H3
InChIKeyZRXICSLFAJDYFF-UHFFFAOYSA-N
XLogP-0.23
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-3,4-dioxocyclobuten-1-yl)-2-methylpropanal?
The IUPAC name of 2-(2-methoxy-3,4-dioxocyclobuten-1-yl)-2-methylpropanal (CID 10419813) is 2-(2-methoxy-3,4-dioxocyclobuten-1-yl)-2-methylpropanal.
What is the SMILES notation for 2-(2-methoxy-3,4-dioxocyclobuten-1-yl)-2-methylpropanal?
The canonical SMILES for 2-(2-methoxy-3,4-dioxocyclobuten-1-yl)-2-methylpropanal is COc1c(C(C)(C)C=O)c(=O)c1=O.
What is the InChIKey of 2-(2-methoxy-3,4-dioxocyclobuten-1-yl)-2-methylpropanal?
The InChIKey is ZRXICSLFAJDYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-9(2,4-10)5-6(11)7(12)8(5)13-3/h4H,1-3H3.
What are the key properties of 2-(2-methoxy-3,4-dioxocyclobuten-1-yl)-2-methylpropanal?
2-(2-methoxy-3,4-dioxocyclobuten-1-yl)-2-methylpropanal has a molecular weight of 182.17 g/mol, XLogP of -0.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-3,4-dioxocyclobuten-1-yl)-2-methylpropanal is sourced from PubChem (CID 10419813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).