3-hydroxy-3-(hydroxymethyl)hexan-2-one

C7H14O3 — CID 174644471

IUPAC3-hydroxy-3-(hydroxymethyl)hexan-2-one
SMILESCCCC(O)(CO)C(C)=O
InChIInChI=1S/C7H14O3/c1-3-4-7(10,5-8)6(2)9/h8,10H,3-5H2,1-2H3
InChIKeyGOMDUUSTFUWDNW-UHFFFAOYSA-N
MW146.19 g/mol
LogP0.10
Rot. Bonds4

About 3-hydroxy-3-(hydroxymethyl)hexan-2-one

3-hydroxy-3-(hydroxymethyl)hexan-2-one (PubChem CID 174644471) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is 3-hydroxy-3-(hydroxymethyl)hexan-2-one.

Molecular Properties

Compound Name3-hydroxy-3-(hydroxymethyl)hexan-2-one
PubChem CID174644471
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name3-hydroxy-3-(hydroxymethyl)hexan-2-one
SMILESCCCC(O)(CO)C(C)=O
InChIInChI=1S/C7H14O3/c1-3-4-7(10,5-8)6(2)9/h8,10H,3-5H2,1-2H3
InChIKeyGOMDUUSTFUWDNW-UHFFFAOYSA-N
XLogP0.10
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 ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-3-(hydroxymethyl)heptan-2-one
CID 118643161
3-hydroxy-3-propylhexane-2,5-dione
CID 57020206
tert-butyl 2-hydroxy-2-(hydroxymethyl)pentanoate
CID 150749024
3-butyl-3-hydroxyheptan-2-one
CID 11521205
4-hydroxy-4-propylheptan-3-one
CID 4046813
(2R)-2-ethyl-2-hydroxypentanoic acid
CID 10725485
2-ethyl-2-hydroxypentanoate
CID 18183072
3,4-dihydroxy-3,4-dimethylhexane-2,5-dione
CID 538401
3,3-difluorohexan-2-one;ethane
CID 144710349
3-fluoro-3-methylhexan-2-one
CID 157210993
3-hydroxy-3-(methoxymethyl)heptan-2-one
CID 88711785
2-hydroxy-2-(hydroxymethyl)decanamide
CID 87546710

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(hydroxymethyl)hexan-2-one?
The IUPAC name of 3-hydroxy-3-(hydroxymethyl)hexan-2-one (CID 174644471) is 3-hydroxy-3-(hydroxymethyl)hexan-2-one.
What is the SMILES notation for 3-hydroxy-3-(hydroxymethyl)hexan-2-one?
The canonical SMILES for 3-hydroxy-3-(hydroxymethyl)hexan-2-one is CCCC(O)(CO)C(C)=O.
What is the InChIKey of 3-hydroxy-3-(hydroxymethyl)hexan-2-one?
The InChIKey is GOMDUUSTFUWDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3/c1-3-4-7(10,5-8)6(2)9/h8,10H,3-5H2,1-2H3.
What are the key properties of 3-hydroxy-3-(hydroxymethyl)hexan-2-one?
3-hydroxy-3-(hydroxymethyl)hexan-2-one has a molecular weight of 146.19 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(hydroxymethyl)hexan-2-one is sourced from PubChem (CID 174644471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).