2-hydroxy-3,3-dimethylbutanal

C6H12O2 — CID 10011877

IUPAC2-hydroxy-3,3-dimethylbutanal
SMILESCC(C)(C)C(O)C=O
InChIInChI=1S/C6H12O2/c1-6(2,3)5(8)4-7/h4-5,8H,1-3H3
InChIKeyMOOKEWWXLLIOKB-UHFFFAOYSA-N
MW116.16 g/mol
LogP0.59
Rot. Bonds1

About 2-hydroxy-3,3-dimethylbutanal

2-hydroxy-3,3-dimethylbutanal (PubChem CID 10011877) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is 2-hydroxy-3,3-dimethylbutanal.

Molecular Properties

Compound Name2-hydroxy-3,3-dimethylbutanal
PubChem CID10011877
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name2-hydroxy-3,3-dimethylbutanal
SMILESCC(C)(C)C(O)C=O
InChIInChI=1S/C6H12O2/c1-6(2,3)5(8)4-7/h4-5,8H,1-3H3
InChIKeyMOOKEWWXLLIOKB-UHFFFAOYSA-N
XLogP0.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
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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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3,3-dimethylbutanal?
The IUPAC name of 2-hydroxy-3,3-dimethylbutanal (CID 10011877) is 2-hydroxy-3,3-dimethylbutanal.
What is the SMILES notation for 2-hydroxy-3,3-dimethylbutanal?
The canonical SMILES for 2-hydroxy-3,3-dimethylbutanal is CC(C)(C)C(O)C=O.
What is the InChIKey of 2-hydroxy-3,3-dimethylbutanal?
The InChIKey is MOOKEWWXLLIOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-6(2,3)5(8)4-7/h4-5,8H,1-3H3.
What are the key properties of 2-hydroxy-3,3-dimethylbutanal?
2-hydroxy-3,3-dimethylbutanal has a molecular weight of 116.16 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,3-dimethylbutanal is sourced from PubChem (CID 10011877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).