7-methyl-3,6-dioxonon-4-enoic acid

C10H14O4 — CID 90736156

IUPAC7-methyl-3,6-dioxonon-4-enoic acid
SMILESCCC(C)C(=O)C=CC(=O)CC(=O)O
InChIInChI=1S/C10H14O4/c1-3-7(2)9(12)5-4-8(11)6-10(13)14/h4-5,7H,3,6H2,1-2H3,(H,13,14)
InChIKeyNBJKTZVCSBUYIY-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.20
Rot. Bonds6

About 7-methyl-3,6-dioxonon-4-enoic acid

7-methyl-3,6-dioxonon-4-enoic acid (PubChem CID 90736156) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 7-methyl-3,6-dioxonon-4-enoic acid.

Molecular Properties

Compound Name7-methyl-3,6-dioxonon-4-enoic acid
PubChem CID90736156
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name7-methyl-3,6-dioxonon-4-enoic acid
SMILESCCC(C)C(=O)C=CC(=O)CC(=O)O
InChIInChI=1S/C10H14O4/c1-3-7(2)9(12)5-4-8(11)6-10(13)14/h4-5,7H,3,6H2,1-2H3,(H,13,14)
InChIKeyNBJKTZVCSBUYIY-UHFFFAOYSA-N
XLogP1.20
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3,6-dioxonon-4-enoic acid?
The IUPAC name of 7-methyl-3,6-dioxonon-4-enoic acid (CID 90736156) is 7-methyl-3,6-dioxonon-4-enoic acid.
What is the SMILES notation for 7-methyl-3,6-dioxonon-4-enoic acid?
The canonical SMILES for 7-methyl-3,6-dioxonon-4-enoic acid is CCC(C)C(=O)C=CC(=O)CC(=O)O.
What is the InChIKey of 7-methyl-3,6-dioxonon-4-enoic acid?
The InChIKey is NBJKTZVCSBUYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-3-7(2)9(12)5-4-8(11)6-10(13)14/h4-5,7H,3,6H2,1-2H3,(H,13,14).
What are the key properties of 7-methyl-3,6-dioxonon-4-enoic acid?
7-methyl-3,6-dioxonon-4-enoic acid has a molecular weight of 198.22 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3,6-dioxonon-4-enoic acid is sourced from PubChem (CID 90736156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).