ethanol;3-hydroxy-2,2-dimethylpropanal

C7H16O3 — CID 175112473

IUPACethanol;3-hydroxy-2,2-dimethylpropanal
SMILESCC(C)(C=O)CO.CCO
InChIInChI=1S/C5H10O2.C2H6O/c1-5(2,3-6)4-7;1-2-3/h3,7H,4H2,1-2H3;3H,2H2,1H3
InChIKeyLBVKHSAIMZWTTA-UHFFFAOYSA-N
MW148.20 g/mol
LogP0.20
Rot. Bonds2

About ethanol;3-hydroxy-2,2-dimethylpropanal

ethanol;3-hydroxy-2,2-dimethylpropanal (PubChem CID 175112473) has the molecular formula C7H16O3 and a molecular weight of 148.20 g/mol. Its IUPAC name is ethanol;3-hydroxy-2,2-dimethylpropanal.

Molecular Properties

Compound Nameethanol;3-hydroxy-2,2-dimethylpropanal
PubChem CID175112473
Molecular FormulaC7H16O3
Molecular Weight148.20 g/mol
Exact Mass148.11
IUPAC Nameethanol;3-hydroxy-2,2-dimethylpropanal
SMILESCC(C)(C=O)CO.CCO
InChIInChI=1S/C5H10O2.C2H6O/c1-5(2,3-6)4-7;1-2-3/h3,7H,4H2,1-2H3;3H,2H2,1H3
InChIKeyLBVKHSAIMZWTTA-UHFFFAOYSA-N
XLogP0.20
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.20
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropane-1,1-diol;3-hydroxy-2,2-dimethylpropanal
CID 162717045
ethanol;oxaldehyde
CID 87382899
2,2-dimethyl-5-oxoheptanal
CID 10419414
5-hydroxy-2,2,4-trimethylpentanal
CID 91088548
2-(diethylamino)-3-hydroxy-2-methylpropanal
CID 91229666
2,2-dimethylhexadecanal;2-hydroxyacetaldehyde
CID 121365643
12-hydroxy-2,2,11,11-tetramethyl-5,8-dioxododecanal
CID 59356093
acetaldehyde;ethanol;methanol
CID 159165678
2-(hydroxymethyl)-2-propylpentanal
CID 90738055
acetaldehyde;ethanol;vanadium;hydroiodide
CID 159475304
2,2-bis(hydroxymethyl)propanedial
CID 22595150
(E)-2,2-dimethylhept-3-en-1-ol
CID 130125025

Frequently Asked Questions

What is the IUPAC name of ethanol;3-hydroxy-2,2-dimethylpropanal?
The IUPAC name of ethanol;3-hydroxy-2,2-dimethylpropanal (CID 175112473) is ethanol;3-hydroxy-2,2-dimethylpropanal.
What is the SMILES notation for ethanol;3-hydroxy-2,2-dimethylpropanal?
The canonical SMILES for ethanol;3-hydroxy-2,2-dimethylpropanal is CC(C)(C=O)CO.CCO.
What is the InChIKey of ethanol;3-hydroxy-2,2-dimethylpropanal?
The InChIKey is LBVKHSAIMZWTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.C2H6O/c1-5(2,3-6)4-7;1-2-3/h3,7H,4H2,1-2H3;3H,2H2,1H3.
What are the key properties of ethanol;3-hydroxy-2,2-dimethylpropanal?
ethanol;3-hydroxy-2,2-dimethylpropanal has a molecular weight of 148.20 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;3-hydroxy-2,2-dimethylpropanal is sourced from PubChem (CID 175112473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).