2-hydroperoxy-2,3-dimethylbut-3-en-1-ol

C6H12O3 — CID 58239446

IUPAC2-hydroperoxy-2,3-dimethylbut-3-en-1-ol
SMILESC=C(C)C(C)(CO)OO
InChIInChI=1S/C6H12O3/c1-5(2)6(3,4-7)9-8/h7-8H,1,4H2,2-3H3
InChIKeyLLCAZAQFFJZKGR-UHFFFAOYSA-N
MW132.16 g/mol
LogP0.80
Rot. Bonds3

About 2-hydroperoxy-2,3-dimethylbut-3-en-1-ol

2-hydroperoxy-2,3-dimethylbut-3-en-1-ol (PubChem CID 58239446) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is 2-hydroperoxy-2,3-dimethylbut-3-en-1-ol.

Molecular Properties

Compound Name2-hydroperoxy-2,3-dimethylbut-3-en-1-ol
PubChem CID58239446
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name2-hydroperoxy-2,3-dimethylbut-3-en-1-ol
SMILESC=C(C)C(C)(CO)OO
InChIInChI=1S/C6H12O3/c1-5(2)6(3,4-7)9-8/h7-8H,1,4H2,2-3H3
InChIKeyLLCAZAQFFJZKGR-UHFFFAOYSA-N
XLogP0.80
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-Methylbut-3-ene-1,2-diol
CID 181583
(2s)-3-Methyl-3-butene-1,2-diol
CID 92256192
(2S,3S)-3-hydroperoxy-4-methylpent-4-en-2-ol
CID 10909603
(2S,3R)-3-hydroperoxy-4-methylpent-4-en-2-ol
CID 11423616
(2S,3R)-2-deuterio-3-hydroperoxy-4-(trideuteriomethyl)pent-4-en-2-ol
CID 10701870
(2S,3S)-2-deuterio-3-hydroperoxy-4-(trideuteriomethyl)pent-4-en-2-ol
CID 10844432
3-Hydroperoxy-2-methyl-4-(trideuteriomethyl)pent-4-en-2-ol
CID 10866509
3-Hydroperoxy-4-methylpent-4-en-2-ol
CID 10877158
2-Prop-1-en-2-ylpropane-1,2,3-triol
CID 11389408
(2R,3R)-3-hydroperoxy-4-methylpent-4-en-2-ol
CID 15644985
(2R,3S)-3-hydroperoxy-4-methylpent-4-en-2-ol
CID 15644986
(2S,3R)-3,4-dimethylpent-4-ene-2,3-diol
CID 101216105

Frequently Asked Questions

What is the IUPAC name of 2-hydroperoxy-2,3-dimethylbut-3-en-1-ol?
The IUPAC name of 2-hydroperoxy-2,3-dimethylbut-3-en-1-ol (CID 58239446) is 2-hydroperoxy-2,3-dimethylbut-3-en-1-ol.
What is the SMILES notation for 2-hydroperoxy-2,3-dimethylbut-3-en-1-ol?
The canonical SMILES for 2-hydroperoxy-2,3-dimethylbut-3-en-1-ol is C=C(C)C(C)(CO)OO.
What is the InChIKey of 2-hydroperoxy-2,3-dimethylbut-3-en-1-ol?
The InChIKey is LLCAZAQFFJZKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3/c1-5(2)6(3,4-7)9-8/h7-8H,1,4H2,2-3H3.
What are the key properties of 2-hydroperoxy-2,3-dimethylbut-3-en-1-ol?
2-hydroperoxy-2,3-dimethylbut-3-en-1-ol has a molecular weight of 132.16 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroperoxy-2,3-dimethylbut-3-en-1-ol is sourced from PubChem (CID 58239446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).