3-(hydroxymethyl)pentane-2,4-dione

C6H10O3 — CID 21422016

IUPAC3-(hydroxymethyl)pentane-2,4-dione
SMILESCC(=O)C(CO)C(C)=O
InChIInChI=1S/C6H10O3/c1-4(8)6(3-7)5(2)9/h6-7H,3H2,1-2H3
InChIKeyZXRQBQKGHWBGDN-UHFFFAOYSA-N
MW130.14 g/mol
LogP-0.23
Rot. Bonds3

About 3-(hydroxymethyl)pentane-2,4-dione

3-(hydroxymethyl)pentane-2,4-dione (PubChem CID 21422016) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is 3-(hydroxymethyl)pentane-2,4-dione.

Molecular Properties

Compound Name3-(hydroxymethyl)pentane-2,4-dione
PubChem CID21422016
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name3-(hydroxymethyl)pentane-2,4-dione
SMILESCC(=O)C(CO)C(C)=O
InChIInChI=1S/C6H10O3/c1-4(8)6(3-7)5(2)9/h6-7H,3H2,1-2H3
InChIKeyZXRQBQKGHWBGDN-UHFFFAOYSA-N
XLogP-0.23
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 5-0.23
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

3,6-diacetyloctane-2,7-dione
CID 4712238
3-(2-hydroxyethyl)pentane-2,4-dione;iron
CID 174902322
bis(2-ethyl-3-oxobutanoate);bis(2-methylpropan-1-ol);zirconium(2+)
CID 87420710
ethanol;2-ethyl-3-oxobutanoic acid
CID 87682389
dimethylphosphane;2-ethyl-3-oxobutanoic acid
CID 174298040
(3S)-3-amino-4-hydroxybutan-2-one
CID 91337493
3-acetylhexane-2,5-dione;titanium
CID 87654049
2-acetyl-6-hydroxyhexanoic acid
CID 59350415
copper;bis((2S)-2-amino-3-methylbutan-1-ol);diacetate
CID 162004423
methanol;methyl acetate;2-methylpropan-1-ol
CID 87865598
(3R)-3-(dimethylamino)-4-hydroxybutan-2-one
CID 59048229
(3S)-3-(dimethylamino)-4-hydroxybutan-2-one
CID 59048256

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)pentane-2,4-dione?
The IUPAC name of 3-(hydroxymethyl)pentane-2,4-dione (CID 21422016) is 3-(hydroxymethyl)pentane-2,4-dione.
What is the SMILES notation for 3-(hydroxymethyl)pentane-2,4-dione?
The canonical SMILES for 3-(hydroxymethyl)pentane-2,4-dione is CC(=O)C(CO)C(C)=O.
What is the InChIKey of 3-(hydroxymethyl)pentane-2,4-dione?
The InChIKey is ZXRQBQKGHWBGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c1-4(8)6(3-7)5(2)9/h6-7H,3H2,1-2H3.
What are the key properties of 3-(hydroxymethyl)pentane-2,4-dione?
3-(hydroxymethyl)pentane-2,4-dione has a molecular weight of 130.14 g/mol, XLogP of -0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)pentane-2,4-dione is sourced from PubChem (CID 21422016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).