3-hydroxyheptane-2,4-dione

C7H12O3 — CID 102113596

IUPAC3-hydroxyheptane-2,4-dione
SMILESCCCC(=O)C(O)C(C)=O
InChIInChI=1S/C7H12O3/c1-3-4-6(9)7(10)5(2)8/h7,10H,3-4H2,1-2H3
InChIKeyKWEAMNKMPMOQPB-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.31
Rot. Bonds4

About 3-hydroxyheptane-2,4-dione

3-hydroxyheptane-2,4-dione (PubChem CID 102113596) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 3-hydroxyheptane-2,4-dione.

Molecular Properties

Compound Name3-hydroxyheptane-2,4-dione
PubChem CID102113596
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name3-hydroxyheptane-2,4-dione
SMILESCCCC(=O)C(O)C(C)=O
InChIInChI=1S/C7H12O3/c1-3-4-6(9)7(10)5(2)8/h7,10H,3-4H2,1-2H3
InChIKeyKWEAMNKMPMOQPB-UHFFFAOYSA-N
XLogP0.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethyloctane-2,5-dione
CID 59801697
ethyl 2-acetyl-3-oxohexanoate;titanium
CID 174604915
2-acetyl-3-oxohexanal
CID 56620849
(3R)-3-bromoheptan-4-one
CID 86325268
butanoyl 2-acetyl-3-oxohexanoate
CID 57057511
aluminum tris(2-butanoyl-3-oxohexanoate)
CID 159690931
diethyl 2-butanoylpropanedioate
CID 13467795
3-hydroxypentane-2,4-dione;zinc
CID 171785391
4,6-dioxononan-5-yl acetate
CID 87584146
(3R)-2,3-dimethylheptan-4-one
CID 121285503
2,3-dimethylheptan-4-one
CID 19867142
6-hydroxy-5,7,9-trimethylundeca-7,9-dien-4-one
CID 75298246

Frequently Asked Questions

What is the IUPAC name of 3-hydroxyheptane-2,4-dione?
The IUPAC name of 3-hydroxyheptane-2,4-dione (CID 102113596) is 3-hydroxyheptane-2,4-dione.
What is the SMILES notation for 3-hydroxyheptane-2,4-dione?
The canonical SMILES for 3-hydroxyheptane-2,4-dione is CCCC(=O)C(O)C(C)=O.
What is the InChIKey of 3-hydroxyheptane-2,4-dione?
The InChIKey is KWEAMNKMPMOQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-3-4-6(9)7(10)5(2)8/h7,10H,3-4H2,1-2H3.
What are the key properties of 3-hydroxyheptane-2,4-dione?
3-hydroxyheptane-2,4-dione has a molecular weight of 144.17 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyheptane-2,4-dione is sourced from PubChem (CID 102113596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).