2-methyl-3-(4-methylidene-5,6-dioxocyclohexen-1-yl)propanal

C11H12O3 — CID 87169331

IUPAC2-methyl-3-(4-methylidene-5,6-dioxocyclohexen-1-yl)propanal
SMILESC=C1CC=C(CC(C)C=O)C(=O)C1=O
InChIInChI=1S/C11H12O3/c1-7(6-12)5-9-4-3-8(2)10(13)11(9)14/h4,6-7H,2-3,5H2,1H3
InChIKeyOYZRHMHTYYSCHB-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.24
Rot. Bonds3

About 2-methyl-3-(4-methylidene-5,6-dioxocyclohexen-1-yl)propanal

2-methyl-3-(4-methylidene-5,6-dioxocyclohexen-1-yl)propanal (PubChem CID 87169331) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 2-methyl-3-(4-methylidene-5,6-dioxocyclohexen-1-yl)propanal.

Molecular Properties

Compound Name2-methyl-3-(4-methylidene-5,6-dioxocyclohexen-1-yl)propanal
PubChem CID87169331
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name2-methyl-3-(4-methylidene-5,6-dioxocyclohexen-1-yl)propanal
SMILESC=C1CC=C(CC(C)C=O)C(=O)C1=O
InChIInChI=1S/C11H12O3/c1-7(6-12)5-9-4-3-8(2)10(13)11(9)14/h4,6-7H,2-3,5H2,1H3
InChIKeyOYZRHMHTYYSCHB-UHFFFAOYSA-N
XLogP1.24
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-methylidene-5,6-dioxocyclohexen-1-yl)propanal?
The IUPAC name of 2-methyl-3-(4-methylidene-5,6-dioxocyclohexen-1-yl)propanal (CID 87169331) is 2-methyl-3-(4-methylidene-5,6-dioxocyclohexen-1-yl)propanal.
What is the SMILES notation for 2-methyl-3-(4-methylidene-5,6-dioxocyclohexen-1-yl)propanal?
The canonical SMILES for 2-methyl-3-(4-methylidene-5,6-dioxocyclohexen-1-yl)propanal is C=C1CC=C(CC(C)C=O)C(=O)C1=O.
What is the InChIKey of 2-methyl-3-(4-methylidene-5,6-dioxocyclohexen-1-yl)propanal?
The InChIKey is OYZRHMHTYYSCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-7(6-12)5-9-4-3-8(2)10(13)11(9)14/h4,6-7H,2-3,5H2,1H3.
What are the key properties of 2-methyl-3-(4-methylidene-5,6-dioxocyclohexen-1-yl)propanal?
2-methyl-3-(4-methylidene-5,6-dioxocyclohexen-1-yl)propanal has a molecular weight of 192.21 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methylidene-5,6-dioxocyclohexen-1-yl)propanal is sourced from PubChem (CID 87169331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).