5-tert-butyldioxolan-3-ol

C7H14O3 — CID 155146193

IUPAC5-tert-butyldioxolan-3-ol
SMILESCC(C)(C)C1CC(O)OO1
InChIInChI=1S/C7H14O3/c1-7(2,3)5-4-6(8)10-9-5/h5-6,8H,4H2,1-3H3
InChIKeyMSPZLEFROYTVJR-UHFFFAOYSA-N
MW146.19 g/mol
LogP1.07
Rot. Bonds

About 5-tert-butyldioxolan-3-ol

5-tert-butyldioxolan-3-ol (PubChem CID 155146193) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is 5-tert-butyldioxolan-3-ol.

Molecular Properties

Compound Name5-tert-butyldioxolan-3-ol
PubChem CID155146193
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name5-tert-butyldioxolan-3-ol
SMILESCC(C)(C)C1CC(O)OO1
InChIInChI=1S/C7H14O3/c1-7(2,3)5-4-6(8)10-9-5/h5-6,8H,4H2,1-3H3
InChIKeyMSPZLEFROYTVJR-UHFFFAOYSA-N
XLogP1.07
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyldioxolan-3-ol?
The IUPAC name of 5-tert-butyldioxolan-3-ol (CID 155146193) is 5-tert-butyldioxolan-3-ol.
What is the SMILES notation for 5-tert-butyldioxolan-3-ol?
The canonical SMILES for 5-tert-butyldioxolan-3-ol is CC(C)(C)C1CC(O)OO1.
What is the InChIKey of 5-tert-butyldioxolan-3-ol?
The InChIKey is MSPZLEFROYTVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3/c1-7(2,3)5-4-6(8)10-9-5/h5-6,8H,4H2,1-3H3.
What are the key properties of 5-tert-butyldioxolan-3-ol?
5-tert-butyldioxolan-3-ol has a molecular weight of 146.19 g/mol, XLogP of 1.07, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyldioxolan-3-ol is sourced from PubChem (CID 155146193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).