3-[(2-methyl-3,5-dioxocyclopenten-1-yl)methyl]-2-methylidene-6-oxoheptanoic acid

C15H18O5 — CID 44627913

IUPAC3-[(2-methyl-3,5-dioxocyclopenten-1-yl)methyl]-2-methylidene-6-oxoheptanoic acid
SMILESC=C(C(=O)O)C(CCC(C)=O)CC1=C(C)C(=O)CC1=O
InChIInChI=1S/C15H18O5/c1-8(16)4-5-11(9(2)15(19)20)6-12-10(3)13(17)7-14(12)18/h11H,2,4-7H2,1,3H3,(H,19,20)
InChIKeyCCFUMNIQIIWCFN-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.86
Rot. Bonds7

About 3-[(2-methyl-3,5-dioxocyclopenten-1-yl)methyl]-2-methylidene-6-oxoheptanoic acid

3-[(2-methyl-3,5-dioxocyclopenten-1-yl)methyl]-2-methylidene-6-oxoheptanoic acid (PubChem CID 44627913) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 3-[(2-methyl-3,5-dioxocyclopenten-1-yl)methyl]-2-methylidene-6-oxoheptanoic acid.

Molecular Properties

Compound Name3-[(2-methyl-3,5-dioxocyclopenten-1-yl)methyl]-2-methylidene-6-oxoheptanoic acid
PubChem CID44627913
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name3-[(2-methyl-3,5-dioxocyclopenten-1-yl)methyl]-2-methylidene-6-oxoheptanoic acid
SMILESC=C(C(=O)O)C(CCC(C)=O)CC1=C(C)C(=O)CC1=O
InChIInChI=1S/C15H18O5/c1-8(16)4-5-11(9(2)15(19)20)6-12-10(3)13(17)7-14(12)18/h11H,2,4-7H2,1,3H3,(H,19,20)
InChIKeyCCFUMNIQIIWCFN-UHFFFAOYSA-N
XLogP1.86
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[(2-methyl-3,5-dioxocyclopenten-1-yl)methyl]-2-methylidene-6-oxoheptanoic acid?
The IUPAC name of 3-[(2-methyl-3,5-dioxocyclopenten-1-yl)methyl]-2-methylidene-6-oxoheptanoic acid (CID 44627913) is 3-[(2-methyl-3,5-dioxocyclopenten-1-yl)methyl]-2-methylidene-6-oxoheptanoic acid.
What is the SMILES notation for 3-[(2-methyl-3,5-dioxocyclopenten-1-yl)methyl]-2-methylidene-6-oxoheptanoic acid?
The canonical SMILES for 3-[(2-methyl-3,5-dioxocyclopenten-1-yl)methyl]-2-methylidene-6-oxoheptanoic acid is C=C(C(=O)O)C(CCC(C)=O)CC1=C(C)C(=O)CC1=O.
What is the InChIKey of 3-[(2-methyl-3,5-dioxocyclopenten-1-yl)methyl]-2-methylidene-6-oxoheptanoic acid?
The InChIKey is CCFUMNIQIIWCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-8(16)4-5-11(9(2)15(19)20)6-12-10(3)13(17)7-14(12)18/h11H,2,4-7H2,1,3H3,(H,19,20).
What are the key properties of 3-[(2-methyl-3,5-dioxocyclopenten-1-yl)methyl]-2-methylidene-6-oxoheptanoic acid?
3-[(2-methyl-3,5-dioxocyclopenten-1-yl)methyl]-2-methylidene-6-oxoheptanoic acid has a molecular weight of 278.30 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-3,5-dioxocyclopenten-1-yl)methyl]-2-methylidene-6-oxoheptanoic acid is sourced from PubChem (CID 44627913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).