3-hydroxy-3-methoxy-2,2-dimethylpropanal

C6H12O3 — CID 123817001

IUPAC3-hydroxy-3-methoxy-2,2-dimethylpropanal
SMILESCOC(O)C(C)(C)C=O
InChIInChI=1S/C6H12O3/c1-6(2,4-7)5(8)9-3/h4-5,8H,1-3H3
InChIKeyUZZWRBVUHYSXNL-UHFFFAOYSA-N
MW132.16 g/mol
LogP0.18
Rot. Bonds3

About 3-hydroxy-3-methoxy-2,2-dimethylpropanal

3-hydroxy-3-methoxy-2,2-dimethylpropanal (PubChem CID 123817001) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is 3-hydroxy-3-methoxy-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-hydroxy-3-methoxy-2,2-dimethylpropanal
PubChem CID123817001
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name3-hydroxy-3-methoxy-2,2-dimethylpropanal
SMILESCOC(O)C(C)(C)C=O
InChIInChI=1S/C6H12O3/c1-6(2,4-7)5(8)9-3/h4-5,8H,1-3H3
InChIKeyUZZWRBVUHYSXNL-UHFFFAOYSA-N
XLogP0.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 50.18
H-Bond Donors ≤ 51
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

3,3-dihydroxy-2,2-dimethylpropanal
CID 87114875
3-methoxy-2,2-dimethylbutanal
CID 12739595
2,2,2-tribromo-1-methoxyethanol
CID 13096273
methyl 2,3,3-trimethyl-4-oxobutanoate
CID 13268643
methyl (2,2,4-trimethyl-1-oxopentan-3-yl) carbonate
CID 57118798
1-methoxy-2,2-dimethylbutan-1-ol
CID 20675645
2,2,2-trifluoro-1-methoxyethanol
CID 9892
2,3,3-trimethyl-4-oxobutanoic acid
CID 88875701
3-bromo-1-methoxy-2,2-dimethylpropan-1-ol
CID 168838897
ethane-1,1,1-triol;methoxymethanediol
CID 158946660
(E,5S,8R)-8-hydroxy-5-methoxy-2,2-dimethylnon-6-en-3-one
CID 10465840
2,2-dimethoxypropanal;1,1-dimethoxypropan-2-one
CID 161372336

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methoxy-2,2-dimethylpropanal?
The IUPAC name of 3-hydroxy-3-methoxy-2,2-dimethylpropanal (CID 123817001) is 3-hydroxy-3-methoxy-2,2-dimethylpropanal.
What is the SMILES notation for 3-hydroxy-3-methoxy-2,2-dimethylpropanal?
The canonical SMILES for 3-hydroxy-3-methoxy-2,2-dimethylpropanal is COC(O)C(C)(C)C=O.
What is the InChIKey of 3-hydroxy-3-methoxy-2,2-dimethylpropanal?
The InChIKey is UZZWRBVUHYSXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3/c1-6(2,4-7)5(8)9-3/h4-5,8H,1-3H3.
What are the key properties of 3-hydroxy-3-methoxy-2,2-dimethylpropanal?
3-hydroxy-3-methoxy-2,2-dimethylpropanal has a molecular weight of 132.16 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methoxy-2,2-dimethylpropanal is sourced from PubChem (CID 123817001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).