3-tert-butyl-5-hydroxy-5-methyl-4-propan-2-yloxolan-2-one

C12H22O3 — CID 123288825

IUPAC3-tert-butyl-5-hydroxy-5-methyl-4-propan-2-yloxolan-2-one
SMILESCC(C)C1C(C(C)(C)C)C(=O)OC1(C)O
InChIInChI=1S/C12H22O3/c1-7(2)8-9(11(3,4)5)10(13)15-12(8,6)14/h7-9,14H,1-6H3
InChIKeyPKTDDYJLTMARKI-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.19
Rot. Bonds1

About 3-tert-butyl-5-hydroxy-5-methyl-4-propan-2-yloxolan-2-one

3-tert-butyl-5-hydroxy-5-methyl-4-propan-2-yloxolan-2-one (PubChem CID 123288825) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 3-tert-butyl-5-hydroxy-5-methyl-4-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name3-tert-butyl-5-hydroxy-5-methyl-4-propan-2-yloxolan-2-one
PubChem CID123288825
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name3-tert-butyl-5-hydroxy-5-methyl-4-propan-2-yloxolan-2-one
SMILESCC(C)C1C(C(C)(C)C)C(=O)OC1(C)O
InChIInChI=1S/C12H22O3/c1-7(2)8-9(11(3,4)5)10(13)15-12(8,6)14/h7-9,14H,1-6H3
InChIKeyPKTDDYJLTMARKI-UHFFFAOYSA-N
XLogP2.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-hydroxy-5-methyl-4-propan-2-yloxolan-2-one?
The IUPAC name of 3-tert-butyl-5-hydroxy-5-methyl-4-propan-2-yloxolan-2-one (CID 123288825) is 3-tert-butyl-5-hydroxy-5-methyl-4-propan-2-yloxolan-2-one.
What is the SMILES notation for 3-tert-butyl-5-hydroxy-5-methyl-4-propan-2-yloxolan-2-one?
The canonical SMILES for 3-tert-butyl-5-hydroxy-5-methyl-4-propan-2-yloxolan-2-one is CC(C)C1C(C(C)(C)C)C(=O)OC1(C)O.
What is the InChIKey of 3-tert-butyl-5-hydroxy-5-methyl-4-propan-2-yloxolan-2-one?
The InChIKey is PKTDDYJLTMARKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-7(2)8-9(11(3,4)5)10(13)15-12(8,6)14/h7-9,14H,1-6H3.
What are the key properties of 3-tert-butyl-5-hydroxy-5-methyl-4-propan-2-yloxolan-2-one?
3-tert-butyl-5-hydroxy-5-methyl-4-propan-2-yloxolan-2-one has a molecular weight of 214.30 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-hydroxy-5-methyl-4-propan-2-yloxolan-2-one is sourced from PubChem (CID 123288825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).