5-methyl-4,7-dioxonon-8-enoic acid

C10H14O4 — CID 20524800

IUPAC5-methyl-4,7-dioxonon-8-enoic acid
SMILESC=CC(=O)CC(C)C(=O)CCC(=O)O
InChIInChI=1S/C10H14O4/c1-3-8(11)6-7(2)9(12)4-5-10(13)14/h3,7H,1,4-6H2,2H3,(H,13,14)
InChIKeyYPIBAXBAWHPZPS-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.20
Rot. Bonds7

About 5-methyl-4,7-dioxonon-8-enoic acid

5-methyl-4,7-dioxonon-8-enoic acid (PubChem CID 20524800) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 5-methyl-4,7-dioxonon-8-enoic acid.

Molecular Properties

Compound Name5-methyl-4,7-dioxonon-8-enoic acid
PubChem CID20524800
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name5-methyl-4,7-dioxonon-8-enoic acid
SMILESC=CC(=O)CC(C)C(=O)CCC(=O)O
InChIInChI=1S/C10H14O4/c1-3-8(11)6-7(2)9(12)4-5-10(13)14/h3,7H,1,4-6H2,2H3,(H,13,14)
InChIKeyYPIBAXBAWHPZPS-UHFFFAOYSA-N
XLogP1.20
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4,7-dioxonon-8-enoic acid?
The IUPAC name of 5-methyl-4,7-dioxonon-8-enoic acid (CID 20524800) is 5-methyl-4,7-dioxonon-8-enoic acid.
What is the SMILES notation for 5-methyl-4,7-dioxonon-8-enoic acid?
The canonical SMILES for 5-methyl-4,7-dioxonon-8-enoic acid is C=CC(=O)CC(C)C(=O)CCC(=O)O.
What is the InChIKey of 5-methyl-4,7-dioxonon-8-enoic acid?
The InChIKey is YPIBAXBAWHPZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-3-8(11)6-7(2)9(12)4-5-10(13)14/h3,7H,1,4-6H2,2H3,(H,13,14).
What are the key properties of 5-methyl-4,7-dioxonon-8-enoic acid?
5-methyl-4,7-dioxonon-8-enoic acid has a molecular weight of 198.22 g/mol, XLogP of 1.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4,7-dioxonon-8-enoic acid is sourced from PubChem (CID 20524800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).