5-(1-hydroxyethyl)-5-methyl-3-(3-methylbutyl)oxolan-2-one

C12H22O3 — CID 3125298

IUPAC5-(1-hydroxyethyl)-5-methyl-3-(3-methylbutyl)oxolan-2-one
SMILESCC(C)CCC1CC(C)(C(C)O)OC1=O
InChIInChI=1S/C12H22O3/c1-8(2)5-6-10-7-12(4,9(3)13)15-11(10)14/h8-10,13H,5-7H2,1-4H3
InChIKeyQGLPOIWWRQZOSL-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.13
Rot. Bonds4

About 5-(1-hydroxyethyl)-5-methyl-3-(3-methylbutyl)oxolan-2-one

5-(1-hydroxyethyl)-5-methyl-3-(3-methylbutyl)oxolan-2-one (PubChem CID 3125298) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 5-(1-hydroxyethyl)-5-methyl-3-(3-methylbutyl)oxolan-2-one.

Molecular Properties

Compound Name5-(1-hydroxyethyl)-5-methyl-3-(3-methylbutyl)oxolan-2-one
PubChem CID3125298
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name5-(1-hydroxyethyl)-5-methyl-3-(3-methylbutyl)oxolan-2-one
SMILESCC(C)CCC1CC(C)(C(C)O)OC1=O
InChIInChI=1S/C12H22O3/c1-8(2)5-6-10-7-12(4,9(3)13)15-11(10)14/h8-10,13H,5-7H2,1-4H3
InChIKeyQGLPOIWWRQZOSL-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxyethyl)-5-methyl-3-(3-methylbutyl)oxolan-2-one?
The IUPAC name of 5-(1-hydroxyethyl)-5-methyl-3-(3-methylbutyl)oxolan-2-one (CID 3125298) is 5-(1-hydroxyethyl)-5-methyl-3-(3-methylbutyl)oxolan-2-one.
What is the SMILES notation for 5-(1-hydroxyethyl)-5-methyl-3-(3-methylbutyl)oxolan-2-one?
The canonical SMILES for 5-(1-hydroxyethyl)-5-methyl-3-(3-methylbutyl)oxolan-2-one is CC(C)CCC1CC(C)(C(C)O)OC1=O.
What is the InChIKey of 5-(1-hydroxyethyl)-5-methyl-3-(3-methylbutyl)oxolan-2-one?
The InChIKey is QGLPOIWWRQZOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-8(2)5-6-10-7-12(4,9(3)13)15-11(10)14/h8-10,13H,5-7H2,1-4H3.
What are the key properties of 5-(1-hydroxyethyl)-5-methyl-3-(3-methylbutyl)oxolan-2-one?
5-(1-hydroxyethyl)-5-methyl-3-(3-methylbutyl)oxolan-2-one has a molecular weight of 214.30 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxyethyl)-5-methyl-3-(3-methylbutyl)oxolan-2-one is sourced from PubChem (CID 3125298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).