3,3-dihydroxy-2-methylpentanal

C6H12O3 — CID 173361764

IUPAC3,3-dihydroxy-2-methylpentanal
SMILESCCC(O)(O)C(C)C=O
InChIInChI=1S/C6H12O3/c1-3-6(8,9)5(2)4-7/h4-5,8-9H,3H2,1-2H3
InChIKeyZNNZPNDRJPXUGP-UHFFFAOYSA-N
MW132.16 g/mol
LogP-0.09
Rot. Bonds3

About 3,3-dihydroxy-2-methylpentanal

3,3-dihydroxy-2-methylpentanal (PubChem CID 173361764) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is 3,3-dihydroxy-2-methylpentanal.

Molecular Properties

Compound Name3,3-dihydroxy-2-methylpentanal
PubChem CID173361764
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name3,3-dihydroxy-2-methylpentanal
SMILESCCC(O)(O)C(C)C=O
InChIInChI=1S/C6H12O3/c1-3-6(8,9)5(2)4-7/h4-5,8-9H,3H2,1-2H3
InChIKeyZNNZPNDRJPXUGP-UHFFFAOYSA-N
XLogP-0.09
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylpentane-3,3-diol
CID 87103548
ethyl 2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate
CID 11183768
ethyl (2R,3S)-2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate
CID 93477356
1-oxopropan-2-yl 2-hydroxy-2-methylbutanoate
CID 163983803
5,5-dihydroxy-4-methyl-3-oxoheptanoic acid
CID 142640199
acetaldehyde;3-methylpentan-3-ol
CID 174322693
1-(dimethylamino)-2-methylpentane-3,3-diol
CID 141326424
(2S)-2-(ethylamino)propanal
CID 54567079
3-ethyl-4-methyl-3-propan-2-ylpent-1-ene
CID 141443775
chloromethane;2-methylpropanal
CID 145351273
hydrogen peroxide;2-methylpropanal
CID 174448714
2-hydroxy(1,2,3-13C3)propanal
CID 169442815

Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxy-2-methylpentanal?
The IUPAC name of 3,3-dihydroxy-2-methylpentanal (CID 173361764) is 3,3-dihydroxy-2-methylpentanal.
What is the SMILES notation for 3,3-dihydroxy-2-methylpentanal?
The canonical SMILES for 3,3-dihydroxy-2-methylpentanal is CCC(O)(O)C(C)C=O.
What is the InChIKey of 3,3-dihydroxy-2-methylpentanal?
The InChIKey is ZNNZPNDRJPXUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3/c1-3-6(8,9)5(2)4-7/h4-5,8-9H,3H2,1-2H3.
What are the key properties of 3,3-dihydroxy-2-methylpentanal?
3,3-dihydroxy-2-methylpentanal has a molecular weight of 132.16 g/mol, XLogP of -0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxy-2-methylpentanal is sourced from PubChem (CID 173361764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).