3-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)-5-methyloxolan-2-one

C10H16O4 — CID 162921010

IUPAC3-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)-5-methyloxolan-2-one
SMILESCC(=CCC1(O)CC(C)OC1=O)CO
InChIInChI=1S/C10H16O4/c1-7(6-11)3-4-10(13)5-8(2)14-9(10)12/h3,8,11,13H,4-6H2,1-2H3
InChIKeyXAOIFHGRVSLGQX-UHFFFAOYSA-N
MW200.23 g/mol
LogP0.38
Rot. Bonds3

About 3-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)-5-methyloxolan-2-one

3-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)-5-methyloxolan-2-one (PubChem CID 162921010) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 3-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)-5-methyloxolan-2-one.

Molecular Properties

Compound Name3-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)-5-methyloxolan-2-one
PubChem CID162921010
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name3-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)-5-methyloxolan-2-one
SMILESCC(=CCC1(O)CC(C)OC1=O)CO
InChIInChI=1S/C10H16O4/c1-7(6-11)3-4-10(13)5-8(2)14-9(10)12/h3,8,11,13H,4-6H2,1-2H3
InChIKeyXAOIFHGRVSLGQX-UHFFFAOYSA-N
XLogP0.38
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)-5-methyloxolan-2-one?
The IUPAC name of 3-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)-5-methyloxolan-2-one (CID 162921010) is 3-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)-5-methyloxolan-2-one.
What is the SMILES notation for 3-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)-5-methyloxolan-2-one?
The canonical SMILES for 3-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)-5-methyloxolan-2-one is CC(=CCC1(O)CC(C)OC1=O)CO.
What is the InChIKey of 3-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)-5-methyloxolan-2-one?
The InChIKey is XAOIFHGRVSLGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-7(6-11)3-4-10(13)5-8(2)14-9(10)12/h3,8,11,13H,4-6H2,1-2H3.
What are the key properties of 3-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)-5-methyloxolan-2-one?
3-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)-5-methyloxolan-2-one has a molecular weight of 200.23 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)-5-methyloxolan-2-one is sourced from PubChem (CID 162921010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).