3-hydroxy-2,2-dimethylbutanal

C6H12O2 — CID 13437344

IUPAC3-hydroxy-2,2-dimethylbutanal
SMILESCC(O)C(C)(C)C=O
InChIInChI=1S/C6H12O2/c1-5(8)6(2,3)4-7/h4-5,8H,1-3H3
InChIKeyYHAVDEXZIDBAAE-UHFFFAOYSA-N
MW116.16 g/mol
LogP0.59
Rot. Bonds2

About 3-hydroxy-2,2-dimethylbutanal

3-hydroxy-2,2-dimethylbutanal (PubChem CID 13437344) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethylbutanal.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethylbutanal
PubChem CID13437344
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name3-hydroxy-2,2-dimethylbutanal
SMILESCC(O)C(C)(C)C=O
InChIInChI=1S/C6H12O2/c1-5(8)6(2,3)4-7/h4-5,8H,1-3H3
InChIKeyYHAVDEXZIDBAAE-UHFFFAOYSA-N
XLogP0.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-Hydroxybutanal
CID 7897
3-Hydroxy-butyraldehyde
CID 13061653
Butanal, 2-ethyl-2-(hydroxymethyl)-
CID 74214
2,2-Bis(hydroxymethyl)butanal
CID 11051693
2-(Hydroxymethyl)-2-methylbutanal
CID 349094
Butanal, 3-hydroxy-2-methyl-
CID 10948203
3-Hydroxy-3-methyl-butanal
CID 11051591
(3S)-3-hydroxybutanal
CID 15558214
(2S,3S)-3-hydroxy-2-methylbutanal
CID 59809467
3-Hydroxy-2,2-dimethylpentanal
CID 15370012
2-Hydroxy-3,3-dimethylbutanal
CID 10011877
3-Hydroxy-2,2,3-trimethylbutanal
CID 21333742

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-dimethylbutanal?
The IUPAC name of 3-hydroxy-2,2-dimethylbutanal (CID 13437344) is 3-hydroxy-2,2-dimethylbutanal.
What is the SMILES notation for 3-hydroxy-2,2-dimethylbutanal?
The canonical SMILES for 3-hydroxy-2,2-dimethylbutanal is CC(O)C(C)(C)C=O.
What is the InChIKey of 3-hydroxy-2,2-dimethylbutanal?
The InChIKey is YHAVDEXZIDBAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-5(8)6(2,3)4-7/h4-5,8H,1-3H3.
What are the key properties of 3-hydroxy-2,2-dimethylbutanal?
3-hydroxy-2,2-dimethylbutanal has a molecular weight of 116.16 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-dimethylbutanal is sourced from PubChem (CID 13437344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).