2,4-dioxoheptanedioic acid

C7H8O6 — CID 54260347

IUPAC2,4-dioxoheptanedioic acid
SMILESO=C(O)CCC(=O)CC(=O)C(=O)O
InChIInChI=1S/C7H8O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-3H2,(H,10,11)(H,12,13)
InChIKeyRDBADJXNCFIJOY-UHFFFAOYSA-N
MW188.13 g/mol
LogP-0.54
Rot. Bonds6

About 2,4-dioxoheptanedioic acid

2,4-dioxoheptanedioic acid (PubChem CID 54260347) has the molecular formula C7H8O6 and a molecular weight of 188.13 g/mol. Its IUPAC name is 2,4-dioxoheptanedioic acid.

Molecular Properties

Compound Name2,4-dioxoheptanedioic acid
PubChem CID54260347
Molecular FormulaC7H8O6
Molecular Weight188.13 g/mol
Exact Mass188.03
IUPAC Name2,4-dioxoheptanedioic acid
SMILESO=C(O)CCC(=O)CC(=O)C(=O)O
InChIInChI=1S/C7H8O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-3H2,(H,10,11)(H,12,13)
InChIKeyRDBADJXNCFIJOY-UHFFFAOYSA-N
XLogP-0.54
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.13
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-oxohexanedioic acid;sulfane
CID 174916165
2,4-dioxoheptanoic acid
CID 23169167
azanium 6-hydroxy-3,6-dioxohexanoate
CID 140898844
butanedioic acid;2-oxopentanedioic acid
CID 87572846
CID 87242342
CID 87242342
lanthanum;2-oxopentanedioic acid
CID 174979483
CID 158744301
CID 158744301
5-hydroxy-2,4-dioxopentanoic acid
CID 6326997
magnesium;hydride;2-oxopentanedioic acid
CID 173080556
2,4,8-trioxononanoic acid
CID 89306169
azane;2-oxobutanedioic acid
CID 173216121
2,4-dioxodecanoic acid
CID 21475711

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxoheptanedioic acid?
The IUPAC name of 2,4-dioxoheptanedioic acid (CID 54260347) is 2,4-dioxoheptanedioic acid.
What is the SMILES notation for 2,4-dioxoheptanedioic acid?
The canonical SMILES for 2,4-dioxoheptanedioic acid is O=C(O)CCC(=O)CC(=O)C(=O)O.
What is the InChIKey of 2,4-dioxoheptanedioic acid?
The InChIKey is RDBADJXNCFIJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-3H2,(H,10,11)(H,12,13).
What are the key properties of 2,4-dioxoheptanedioic acid?
2,4-dioxoheptanedioic acid has a molecular weight of 188.13 g/mol, XLogP of -0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxoheptanedioic acid is sourced from PubChem (CID 54260347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).