2-(1,3-dioxoinden-2-yl)-5-oxohexanoic acid

C15H14O5 — CID 91357729

IUPAC2-(1,3-dioxoinden-2-yl)-5-oxohexanoic acid
SMILESCC(=O)CCC(C(=O)O)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H14O5/c1-8(16)6-7-11(15(19)20)12-13(17)9-4-2-3-5-10(9)14(12)18/h2-5,11-12H,6-7H2,1H3,(H,19,20)
InChIKeyIPPLAHPTYQIAEA-UHFFFAOYSA-N
MW274.27 g/mol
LogP1.75
Rot. Bonds5

About 2-(1,3-dioxoinden-2-yl)-5-oxohexanoic acid

2-(1,3-dioxoinden-2-yl)-5-oxohexanoic acid (PubChem CID 91357729) has the molecular formula C15H14O5 and a molecular weight of 274.27 g/mol. Its IUPAC name is 2-(1,3-dioxoinden-2-yl)-5-oxohexanoic acid.

Molecular Properties

Compound Name2-(1,3-dioxoinden-2-yl)-5-oxohexanoic acid
PubChem CID91357729
Molecular FormulaC15H14O5
Molecular Weight274.27 g/mol
Exact Mass274.08
IUPAC Name2-(1,3-dioxoinden-2-yl)-5-oxohexanoic acid
SMILESCC(=O)CCC(C(=O)O)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H14O5/c1-8(16)6-7-11(15(19)20)12-13(17)9-4-2-3-5-10(9)14(12)18/h2-5,11-12H,6-7H2,1H3,(H,19,20)
InChIKeyIPPLAHPTYQIAEA-UHFFFAOYSA-N
XLogP1.75
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dioxoinden-2-yl)pentanedioic acid
CID 91370261
2-[(1R)-3-oxo-1-phenylbutyl]indene-1,3-dione
CID 98056346
2-(3-oxo-1-phenylbutyl)indene-1,3-dione
CID 519483
5-amino-6-phenylhexan-2-one
CID 90094782
5-bromo-5-phenylpentan-2-one
CID 70081529
5,6-diphenylhexan-2-one
CID 134938963
2-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-4-oxopentanoic acid
CID 23456900
2-(1,3-dioxoisoindol-2-yl)-5-oxohexanoyl chloride
CID 22959420
4-[3-(3-oxobutyl)azulen-1-yl]butan-2-one
CID 23624505
5-(benzhydrylideneamino)hexan-2-one
CID 21343384
(2R)-2-hydroxy-1-phenylhexane-1,5-dione
CID 125485700
2-[(1R)-4,4-dimethyl-3-oxo-1-phenylpentyl]indene-1,3-dione
CID 793748

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoinden-2-yl)-5-oxohexanoic acid?
The IUPAC name of 2-(1,3-dioxoinden-2-yl)-5-oxohexanoic acid (CID 91357729) is 2-(1,3-dioxoinden-2-yl)-5-oxohexanoic acid.
What is the SMILES notation for 2-(1,3-dioxoinden-2-yl)-5-oxohexanoic acid?
The canonical SMILES for 2-(1,3-dioxoinden-2-yl)-5-oxohexanoic acid is CC(=O)CCC(C(=O)O)C1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoinden-2-yl)-5-oxohexanoic acid?
The InChIKey is IPPLAHPTYQIAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5/c1-8(16)6-7-11(15(19)20)12-13(17)9-4-2-3-5-10(9)14(12)18/h2-5,11-12H,6-7H2,1H3,(H,19,20).
What are the key properties of 2-(1,3-dioxoinden-2-yl)-5-oxohexanoic acid?
2-(1,3-dioxoinden-2-yl)-5-oxohexanoic acid has a molecular weight of 274.27 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoinden-2-yl)-5-oxohexanoic acid is sourced from PubChem (CID 91357729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).