3-butyl-4-tert-butyl-4-methyloxet-2-ol

C12H22O2 — CID 101362043

IUPAC3-butyl-4-tert-butyl-4-methyloxet-2-ol
SMILESCCCCC1=C(O)OC1(C)C(C)(C)C
InChIInChI=1S/C12H22O2/c1-6-7-8-9-10(13)14-12(9,5)11(2,3)4/h13H,6-8H2,1-5H3
InChIKeyFAMYZOQRXAMOKR-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.78
Rot. Bonds3

About 3-butyl-4-tert-butyl-4-methyloxet-2-ol

3-butyl-4-tert-butyl-4-methyloxet-2-ol (PubChem CID 101362043) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-butyl-4-tert-butyl-4-methyloxet-2-ol.

Molecular Properties

Compound Name3-butyl-4-tert-butyl-4-methyloxet-2-ol
PubChem CID101362043
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3-butyl-4-tert-butyl-4-methyloxet-2-ol
SMILESCCCCC1=C(O)OC1(C)C(C)(C)C
InChIInChI=1S/C12H22O2/c1-6-7-8-9-10(13)14-12(9,5)11(2,3)4/h13H,6-8H2,1-5H3
InChIKeyFAMYZOQRXAMOKR-UHFFFAOYSA-N
XLogP3.78
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-tert-butyl-4-methyloxet-2-ol?
The IUPAC name of 3-butyl-4-tert-butyl-4-methyloxet-2-ol (CID 101362043) is 3-butyl-4-tert-butyl-4-methyloxet-2-ol.
What is the SMILES notation for 3-butyl-4-tert-butyl-4-methyloxet-2-ol?
The canonical SMILES for 3-butyl-4-tert-butyl-4-methyloxet-2-ol is CCCCC1=C(O)OC1(C)C(C)(C)C.
What is the InChIKey of 3-butyl-4-tert-butyl-4-methyloxet-2-ol?
The InChIKey is FAMYZOQRXAMOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-7-8-9-10(13)14-12(9,5)11(2,3)4/h13H,6-8H2,1-5H3.
What are the key properties of 3-butyl-4-tert-butyl-4-methyloxet-2-ol?
3-butyl-4-tert-butyl-4-methyloxet-2-ol has a molecular weight of 198.31 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-tert-butyl-4-methyloxet-2-ol is sourced from PubChem (CID 101362043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).