3,3,3-trihydroxy-2,2-dimethylpropanal

C5H10O4 — CID 87731284

IUPAC3,3,3-trihydroxy-2,2-dimethylpropanal
SMILESCC(C)(C=O)C(O)(O)O
InChIInChI=1S/C5H10O4/c1-4(2,3-6)5(7,8)9/h3,7-9H,1-2H3
InChIKeyJRFBFNQBKKFOCX-UHFFFAOYSA-N
MW134.13 g/mol
LogP-1.16
Rot. Bonds2

About 3,3,3-trihydroxy-2,2-dimethylpropanal

3,3,3-trihydroxy-2,2-dimethylpropanal (PubChem CID 87731284) has the molecular formula C5H10O4 and a molecular weight of 134.13 g/mol. Its IUPAC name is 3,3,3-trihydroxy-2,2-dimethylpropanal.

Molecular Properties

Compound Name3,3,3-trihydroxy-2,2-dimethylpropanal
PubChem CID87731284
Molecular FormulaC5H10O4
Molecular Weight134.13 g/mol
Exact Mass134.06
IUPAC Name3,3,3-trihydroxy-2,2-dimethylpropanal
SMILESCC(C)(C=O)C(O)(O)O
InChIInChI=1S/C5H10O4/c1-4(2,3-6)5(7,8)9/h3,7-9H,1-2H3
InChIKeyJRFBFNQBKKFOCX-UHFFFAOYSA-N
XLogP-1.16
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.13
LogP ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trihydroxy-2,2-dimethylpropanal?
The IUPAC name of 3,3,3-trihydroxy-2,2-dimethylpropanal (CID 87731284) is 3,3,3-trihydroxy-2,2-dimethylpropanal.
What is the SMILES notation for 3,3,3-trihydroxy-2,2-dimethylpropanal?
The canonical SMILES for 3,3,3-trihydroxy-2,2-dimethylpropanal is CC(C)(C=O)C(O)(O)O.
What is the InChIKey of 3,3,3-trihydroxy-2,2-dimethylpropanal?
The InChIKey is JRFBFNQBKKFOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4/c1-4(2,3-6)5(7,8)9/h3,7-9H,1-2H3.
What are the key properties of 3,3,3-trihydroxy-2,2-dimethylpropanal?
3,3,3-trihydroxy-2,2-dimethylpropanal has a molecular weight of 134.13 g/mol, XLogP of -1.16, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trihydroxy-2,2-dimethylpropanal is sourced from PubChem (CID 87731284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).