3-hydroperoxy-3-methyl-2-methylidenebutan-1-ol

C6H12O3 — CID 58239442

IUPAC3-hydroperoxy-3-methyl-2-methylidenebutan-1-ol
SMILESC=C(CO)C(C)(C)OO
InChIInChI=1S/C6H12O3/c1-5(4-7)6(2,3)9-8/h7-8H,1,4H2,2-3H3
InChIKeyAJOYIUNFUZMYAC-UHFFFAOYSA-N
MW132.16 g/mol
LogP0.80
Rot. Bonds3

About 3-hydroperoxy-3-methyl-2-methylidenebutan-1-ol

3-hydroperoxy-3-methyl-2-methylidenebutan-1-ol (PubChem CID 58239442) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is 3-hydroperoxy-3-methyl-2-methylidenebutan-1-ol.

Molecular Properties

Compound Name3-hydroperoxy-3-methyl-2-methylidenebutan-1-ol
PubChem CID58239442
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name3-hydroperoxy-3-methyl-2-methylidenebutan-1-ol
SMILESC=C(CO)C(C)(C)OO
InChIInChI=1S/C6H12O3/c1-5(4-7)6(2,3)9-8/h7-8H,1,4H2,2-3H3
InChIKeyAJOYIUNFUZMYAC-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

2-Prop-1-en-2-ylpropane-1,2,3-triol
CID 11389408
5,5,5-Trideuterio-4-hydroperoxy-4-methyl-3-methylidenepentan-2-ol
CID 135040575
4-Hydroperoxy-4-methyl-3-methylidenepentan-2-ol
CID 11217331
3-Methyl-2-methylidenebutane-1,3-diol
CID 13616436
2-Methylidenebutane-1,3-diol
CID 14866361
4-Hydroperoxy-3-methylidenepentan-2-ol
CID 15645019
3-Methylidenepentane-2,4-diol
CID 19091709
2-Hydroperoxy-2,3-dimethylbut-3-en-1-ol
CID 58239446
E-2-(1-hydroxy-1-methylethyl)-3-iodoprop-2-en-1-ol
CID 58924668
2-(Iodomethylidene)-3-methylbutane-1,3-diol
CID 72464301
(2Z)-2-(iodomethylidene)-3-methylbutane-1,3-diol
CID 87703859
(2E)-2-ethylidene-3-methylbutane-1,3-diol
CID 143084119

Frequently Asked Questions

What is the IUPAC name of 3-hydroperoxy-3-methyl-2-methylidenebutan-1-ol?
The IUPAC name of 3-hydroperoxy-3-methyl-2-methylidenebutan-1-ol (CID 58239442) is 3-hydroperoxy-3-methyl-2-methylidenebutan-1-ol.
What is the SMILES notation for 3-hydroperoxy-3-methyl-2-methylidenebutan-1-ol?
The canonical SMILES for 3-hydroperoxy-3-methyl-2-methylidenebutan-1-ol is C=C(CO)C(C)(C)OO.
What is the InChIKey of 3-hydroperoxy-3-methyl-2-methylidenebutan-1-ol?
The InChIKey is AJOYIUNFUZMYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3/c1-5(4-7)6(2,3)9-8/h7-8H,1,4H2,2-3H3.
What are the key properties of 3-hydroperoxy-3-methyl-2-methylidenebutan-1-ol?
3-hydroperoxy-3-methyl-2-methylidenebutan-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 3-hydroperoxy-3-methyl-2-methylidenebutan-1-ol is sourced from PubChem (CID 58239442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).