4-hydroperoxy-4-methyl-3-methylidenepentan-2-ol

C7H14O3 — CID 11217331

IUPAC4-hydroperoxy-4-methyl-3-methylidenepentan-2-ol
SMILESC=C(C(C)O)C(C)(C)OO
InChIInChI=1S/C7H14O3/c1-5(6(2)8)7(3,4)10-9/h6,8-9H,1H2,2-4H3
InChIKeyKZQMLYXCVJXXRO-UHFFFAOYSA-N
MW146.19 g/mol
LogP1.19
Rot. Bonds3

About 4-hydroperoxy-4-methyl-3-methylidenepentan-2-ol

4-hydroperoxy-4-methyl-3-methylidenepentan-2-ol (PubChem CID 11217331) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is 4-hydroperoxy-4-methyl-3-methylidenepentan-2-ol.

Molecular Properties

Compound Name4-hydroperoxy-4-methyl-3-methylidenepentan-2-ol
PubChem CID11217331
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name4-hydroperoxy-4-methyl-3-methylidenepentan-2-ol
SMILESC=C(C(C)O)C(C)(C)OO
InChIInChI=1S/C7H14O3/c1-5(6(2)8)7(3,4)10-9/h6,8-9H,1H2,2-4H3
InChIKeyKZQMLYXCVJXXRO-UHFFFAOYSA-N
XLogP1.19
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 51.19
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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Frequently Asked Questions

What is the IUPAC name of 4-hydroperoxy-4-methyl-3-methylidenepentan-2-ol?
The IUPAC name of 4-hydroperoxy-4-methyl-3-methylidenepentan-2-ol (CID 11217331) is 4-hydroperoxy-4-methyl-3-methylidenepentan-2-ol.
What is the SMILES notation for 4-hydroperoxy-4-methyl-3-methylidenepentan-2-ol?
The canonical SMILES for 4-hydroperoxy-4-methyl-3-methylidenepentan-2-ol is C=C(C(C)O)C(C)(C)OO.
What is the InChIKey of 4-hydroperoxy-4-methyl-3-methylidenepentan-2-ol?
The InChIKey is KZQMLYXCVJXXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3/c1-5(6(2)8)7(3,4)10-9/h6,8-9H,1H2,2-4H3.
What are the key properties of 4-hydroperoxy-4-methyl-3-methylidenepentan-2-ol?
4-hydroperoxy-4-methyl-3-methylidenepentan-2-ol has a molecular weight of 146.19 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroperoxy-4-methyl-3-methylidenepentan-2-ol is sourced from PubChem (CID 11217331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).