5,5-dihydroxy-3,3-dimethylpentan-2-one

C7H14O3 — CID 22951477

IUPAC5,5-dihydroxy-3,3-dimethylpentan-2-one
SMILESCC(=O)C(C)(C)CC(O)O
InChIInChI=1S/C7H14O3/c1-5(8)7(2,3)4-6(9)10/h6,9-10H,4H2,1-3H3
InChIKeyMFANMTIUENNEMG-UHFFFAOYSA-N
MW146.19 g/mol
LogP0.30
Rot. Bonds3

About 5,5-dihydroxy-3,3-dimethylpentan-2-one

5,5-dihydroxy-3,3-dimethylpentan-2-one (PubChem CID 22951477) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is 5,5-dihydroxy-3,3-dimethylpentan-2-one.

Molecular Properties

Compound Name5,5-dihydroxy-3,3-dimethylpentan-2-one
PubChem CID22951477
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name5,5-dihydroxy-3,3-dimethylpentan-2-one
SMILESCC(=O)C(C)(C)CC(O)O
InChIInChI=1S/C7H14O3/c1-5(8)7(2,3)4-6(9)10/h6,9-10H,4H2,1-3H3
InChIKeyMFANMTIUENNEMG-UHFFFAOYSA-N
XLogP0.30
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 50.30
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

3,3,5-trimethylhexan-2-one
CID 2776079
4-fluoro-3,3-dimethylbutan-2-one
CID 13019441
3,3,6-trimethylheptan-2-one
CID 55274452
5-acetyl-3,3,5,7,7-pentamethylnonane-2,8-dione
CID 58195604
3,3,7-trimethyloctan-2-one
CID 88712465
3,3,5-trimethylhex-5-en-2-one
CID 22159646
3,6-dihydroxy-3-methylheptane-2,5-dione
CID 91126378
[(3S,4S)-4,6,6-trihydroxy-4-methylhexan-3-yl] acetate
CID 5287445
(3R,4R)-3,4-dihydroxy-3,5-dimethylhexan-2-one
CID 131860482
3,3,5-trimethyl-5-(propan-2-ylamino)hexan-2-one
CID 164974261
4-(azepan-1-yl)-3,3-dimethylbutan-2-one
CID 59854594
3-ethyl-3-methylpentane-1,1-diol
CID 23586221

Frequently Asked Questions

What is the IUPAC name of 5,5-dihydroxy-3,3-dimethylpentan-2-one?
The IUPAC name of 5,5-dihydroxy-3,3-dimethylpentan-2-one (CID 22951477) is 5,5-dihydroxy-3,3-dimethylpentan-2-one.
What is the SMILES notation for 5,5-dihydroxy-3,3-dimethylpentan-2-one?
The canonical SMILES for 5,5-dihydroxy-3,3-dimethylpentan-2-one is CC(=O)C(C)(C)CC(O)O.
What is the InChIKey of 5,5-dihydroxy-3,3-dimethylpentan-2-one?
The InChIKey is MFANMTIUENNEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3/c1-5(8)7(2,3)4-6(9)10/h6,9-10H,4H2,1-3H3.
What are the key properties of 5,5-dihydroxy-3,3-dimethylpentan-2-one?
5,5-dihydroxy-3,3-dimethylpentan-2-one has a molecular weight of 146.19 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dihydroxy-3,3-dimethylpentan-2-one is sourced from PubChem (CID 22951477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).