3,3-dimethylbutanal;3,3-dimethylbutan-1-ol;molecular oxygen;hydrate

C12H28O5 — CID 161148236

IUPAC3,3-dimethylbutanal;3,3-dimethylbutan-1-ol;molecular oxygen;hydrate
SMILESCC(C)(C)CC=O.CC(C)(C)CCO.O.O=O
InChIInChI=1S/C6H14O.C6H12O.O2.H2O/c2*1-6(2,3)4-5-7;1-2;/h7H,4-5H2,1-3H3;5H,4H2,1-3H3;;1H2
InChIKeyAQDVOVYFKQSOBN-UHFFFAOYSA-N
MW252.35 g/mol
LogP2.28
Rot. Bonds2

About 3,3-dimethylbutanal;3,3-dimethylbutan-1-ol;molecular oxygen;hydrate

3,3-dimethylbutanal;3,3-dimethylbutan-1-ol;molecular oxygen;hydrate (PubChem CID 161148236) has the molecular formula C12H28O5 and a molecular weight of 252.35 g/mol. Its IUPAC name is 3,3-dimethylbutanal;3,3-dimethylbutan-1-ol;molecular oxygen;hydrate.

Molecular Properties

Compound Name3,3-dimethylbutanal;3,3-dimethylbutan-1-ol;molecular oxygen;hydrate
PubChem CID161148236
Molecular FormulaC12H28O5
Molecular Weight252.35 g/mol
Exact Mass252.19
IUPAC Name3,3-dimethylbutanal;3,3-dimethylbutan-1-ol;molecular oxygen;hydrate
SMILESCC(C)(C)CC=O.CC(C)(C)CCO.O.O=O
InChIInChI=1S/C6H14O.C6H12O.O2.H2O/c2*1-6(2,3)4-5-7;1-2;/h7H,4-5H2,1-3H3;5H,4H2,1-3H3;;1H2
InChIKeyAQDVOVYFKQSOBN-UHFFFAOYSA-N
XLogP2.28
TPSA102.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3,5-dihydroxy-3-methylpentanal
CID 131159898
3,3-dimethylbutan-1-ol;ethane
CID 155708762
carbamic acid;3,3-dimethylbutan-1-ol
CID 71436896
dichlorozirconium;3,3-dimethylbutan-1-ol;2,2-dimethylpentane;bis(2,2-dimethylpropane);ethanol
CID 160757315
CID 59070091
CID 59070091
azetidine-1-carboxylic acid;3,3-dimethylbutanal
CID 160638257
acetaldehyde;ethane-1,2-diol
CID 22738127
2-amino-2-(2-hydroxyethyl)-4-oxobutanoic acid
CID 87311059
3-methoxy-3-methylbutan-1-ol;hydrate
CID 141489643
3-amino-3-ethylpentan-1-ol;formic acid
CID 173452352
3-methyl-3-[(Z)-prop-1-enoxy]butanal
CID 89353016
carbonyl dichloride;3,3-dimethylbutan-1-ol;3,3-dimethylbutyl carbonochloridate
CID 158535901

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutanal;3,3-dimethylbutan-1-ol;molecular oxygen;hydrate?
The IUPAC name of 3,3-dimethylbutanal;3,3-dimethylbutan-1-ol;molecular oxygen;hydrate (CID 161148236) is 3,3-dimethylbutanal;3,3-dimethylbutan-1-ol;molecular oxygen;hydrate.
What is the SMILES notation for 3,3-dimethylbutanal;3,3-dimethylbutan-1-ol;molecular oxygen;hydrate?
The canonical SMILES for 3,3-dimethylbutanal;3,3-dimethylbutan-1-ol;molecular oxygen;hydrate is CC(C)(C)CC=O.CC(C)(C)CCO.O.O=O.
What is the InChIKey of 3,3-dimethylbutanal;3,3-dimethylbutan-1-ol;molecular oxygen;hydrate?
The InChIKey is AQDVOVYFKQSOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O.C6H12O.O2.H2O/c2*1-6(2,3)4-5-7;1-2;/h7H,4-5H2,1-3H3;5H,4H2,1-3H3;;1H2.
What are the key properties of 3,3-dimethylbutanal;3,3-dimethylbutan-1-ol;molecular oxygen;hydrate?
3,3-dimethylbutanal;3,3-dimethylbutan-1-ol;molecular oxygen;hydrate has a molecular weight of 252.35 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutanal;3,3-dimethylbutan-1-ol;molecular oxygen;hydrate is sourced from PubChem (CID 161148236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).