4,4-dihydroxyheptan-2-one

C7H14O3 — CID 174874382

IUPAC4,4-dihydroxyheptan-2-one
SMILESCCCC(O)(O)CC(C)=O
InChIInChI=1S/C7H14O3/c1-3-4-7(9,10)5-6(2)8/h9-10H,3-5H2,1-2H3
InChIKeyYGWRLKNTCDABPY-UHFFFAOYSA-N
MW146.19 g/mol
LogP0.45
Rot. Bonds4

About 4,4-dihydroxyheptan-2-one

4,4-dihydroxyheptan-2-one (PubChem CID 174874382) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is 4,4-dihydroxyheptan-2-one.

Molecular Properties

Compound Name4,4-dihydroxyheptan-2-one
PubChem CID174874382
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name4,4-dihydroxyheptan-2-one
SMILESCCCC(O)(O)CC(C)=O
InChIInChI=1S/C7H14O3/c1-3-4-7(9,10)5-6(2)8/h9-10H,3-5H2,1-2H3
InChIKeyYGWRLKNTCDABPY-UHFFFAOYSA-N
XLogP0.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-3-propylhexane-2,5-dione
CID 57020206
4-hydroxy-4-methyltetradecan-2-one
CID 174972394
4-hydroxy-4-methylpentan-2-one
CID 87257073
4-(2-oxopropyl)-4-pentylheptane-2,6-dione
CID 19106387
4,4-bis(2-oxopropyl)heptane-2,6-dione
CID 118031605
3,3-dihydroxyoctanoic acid
CID 142784803
5-ethyl-5-hydroxyheptan-2-one
CID 114494669
6-hydroxy-6-methylnonan-2-one
CID 90772739
4-hydroxy-4-(2-phenylethyl)heptan-2-one
CID 59072553
3-hydroxy-3-(hydroxymethyl)hexan-2-one
CID 174644471
4,4,5,5-tetramethyloctane-2,7-dione
CID 28679
sodium;4-hydroxy-4-methylpentan-2-one;chloride
CID 174855512

Frequently Asked Questions

What is the IUPAC name of 4,4-dihydroxyheptan-2-one?
The IUPAC name of 4,4-dihydroxyheptan-2-one (CID 174874382) is 4,4-dihydroxyheptan-2-one.
What is the SMILES notation for 4,4-dihydroxyheptan-2-one?
The canonical SMILES for 4,4-dihydroxyheptan-2-one is CCCC(O)(O)CC(C)=O.
What is the InChIKey of 4,4-dihydroxyheptan-2-one?
The InChIKey is YGWRLKNTCDABPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3/c1-3-4-7(9,10)5-6(2)8/h9-10H,3-5H2,1-2H3.
What are the key properties of 4,4-dihydroxyheptan-2-one?
4,4-dihydroxyheptan-2-one has a molecular weight of 146.19 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dihydroxyheptan-2-one is sourced from PubChem (CID 174874382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).