5,6-dihydroxyheptane-2,4-dione

C7H12O4 — CID 156702092

IUPAC5,6-dihydroxyheptane-2,4-dione
SMILESCC(=O)CC(=O)C(O)C(C)O
InChIInChI=1S/C7H12O4/c1-4(8)3-6(10)7(11)5(2)9/h5,7,9,11H,3H2,1-2H3
InChIKeyULFDUJOPDKWORY-UHFFFAOYSA-N
MW160.17 g/mol
LogP-0.72
Rot. Bonds4

About 5,6-dihydroxyheptane-2,4-dione

5,6-dihydroxyheptane-2,4-dione (PubChem CID 156702092) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 5,6-dihydroxyheptane-2,4-dione.

Molecular Properties

Compound Name5,6-dihydroxyheptane-2,4-dione
PubChem CID156702092
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name5,6-dihydroxyheptane-2,4-dione
SMILESCC(=O)CC(=O)C(O)C(C)O
InChIInChI=1S/C7H12O4/c1-4(8)3-6(10)7(11)5(2)9/h5,7,9,11H,3H2,1-2H3
InChIKeyULFDUJOPDKWORY-UHFFFAOYSA-N
XLogP-0.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-1,3,4-trihydroxypentan-2-one
CID 101111958
copper 5-methylhexane-2,4-dione
CID 54598918
bis(pentane-2,4-dione);propan-2-ol;titanium
CID 175367620
bis(pentane-2,4-dione);bis(propan-2-ol);zirconium
CID 157051776
pentane-2,4-dione;tris(propan-2-ol);titanium
CID 88807291
alumane;bis(3-oxobutanoic acid);propan-2-ol
CID 175404831
2-(3-oxobutanoyl)propanedial
CID 57284293
(5S)-5-methylheptane-2,4-dione
CID 59270261
2,6-dimethylheptane-3,5-dione;pentane-2,4-dione
CID 159905404
bis(butan-2-ol);3-oxobutanoic acid
CID 87251027
Lithium pentane-2,4-dione
CID 86735745
3-oxobutanoic acid
CID 96

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxyheptane-2,4-dione?
The IUPAC name of 5,6-dihydroxyheptane-2,4-dione (CID 156702092) is 5,6-dihydroxyheptane-2,4-dione.
What is the SMILES notation for 5,6-dihydroxyheptane-2,4-dione?
The canonical SMILES for 5,6-dihydroxyheptane-2,4-dione is CC(=O)CC(=O)C(O)C(C)O.
What is the InChIKey of 5,6-dihydroxyheptane-2,4-dione?
The InChIKey is ULFDUJOPDKWORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-4(8)3-6(10)7(11)5(2)9/h5,7,9,11H,3H2,1-2H3.
What are the key properties of 5,6-dihydroxyheptane-2,4-dione?
5,6-dihydroxyheptane-2,4-dione has a molecular weight of 160.17 g/mol, XLogP of -0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxyheptane-2,4-dione is sourced from PubChem (CID 156702092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).