3-[2-(hydroxymethyl)-2-methylbutyl]-4,4-dimethyloxolan-2-one

C12H22O3 — CID 21304406

IUPAC3-[2-(hydroxymethyl)-2-methylbutyl]-4,4-dimethyloxolan-2-one
SMILESCCC(C)(CO)CC1C(=O)OCC1(C)C
InChIInChI=1S/C12H22O3/c1-5-12(4,7-13)6-9-10(14)15-8-11(9,2)3/h9,13H,5-8H2,1-4H3
InChIKeyRMZUEBZQGZVJSR-UHFFFAOYSA-N
MW214.30 g/mol
LogP1.98
Rot. Bonds4

About 3-[2-(hydroxymethyl)-2-methylbutyl]-4,4-dimethyloxolan-2-one

3-[2-(hydroxymethyl)-2-methylbutyl]-4,4-dimethyloxolan-2-one (PubChem CID 21304406) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)-2-methylbutyl]-4,4-dimethyloxolan-2-one.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)-2-methylbutyl]-4,4-dimethyloxolan-2-one
PubChem CID21304406
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name3-[2-(hydroxymethyl)-2-methylbutyl]-4,4-dimethyloxolan-2-one
SMILESCCC(C)(CO)CC1C(=O)OCC1(C)C
InChIInChI=1S/C12H22O3/c1-5-12(4,7-13)6-9-10(14)15-8-11(9,2)3/h9,13H,5-8H2,1-4H3
InChIKeyRMZUEBZQGZVJSR-UHFFFAOYSA-N
XLogP1.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)-2-methylbutyl]-4,4-dimethyloxolan-2-one?
The IUPAC name of 3-[2-(hydroxymethyl)-2-methylbutyl]-4,4-dimethyloxolan-2-one (CID 21304406) is 3-[2-(hydroxymethyl)-2-methylbutyl]-4,4-dimethyloxolan-2-one.
What is the SMILES notation for 3-[2-(hydroxymethyl)-2-methylbutyl]-4,4-dimethyloxolan-2-one?
The canonical SMILES for 3-[2-(hydroxymethyl)-2-methylbutyl]-4,4-dimethyloxolan-2-one is CCC(C)(CO)CC1C(=O)OCC1(C)C.
What is the InChIKey of 3-[2-(hydroxymethyl)-2-methylbutyl]-4,4-dimethyloxolan-2-one?
The InChIKey is RMZUEBZQGZVJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-12(4,7-13)6-9-10(14)15-8-11(9,2)3/h9,13H,5-8H2,1-4H3.
What are the key properties of 3-[2-(hydroxymethyl)-2-methylbutyl]-4,4-dimethyloxolan-2-one?
3-[2-(hydroxymethyl)-2-methylbutyl]-4,4-dimethyloxolan-2-one has a molecular weight of 214.30 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)-2-methylbutyl]-4,4-dimethyloxolan-2-one is sourced from PubChem (CID 21304406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).