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

C11H18O3 — CID 77139226

IUPAC5-(2-hydroxy-4-methylpent-3-enyl)-5-methyloxolan-2-one
SMILESCC(C)=CC(O)CC1(C)CCC(=O)O1
InChIInChI=1S/C11H18O3/c1-8(2)6-9(12)7-11(3)5-4-10(13)14-11/h6,9,12H,4-5,7H2,1-3H3
InChIKeyOXMZYYNGHGEMBM-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.80
Rot. Bonds3

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

5-(2-hydroxy-4-methylpent-3-enyl)-5-methyloxolan-2-one (PubChem CID 77139226) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 5-(2-hydroxy-4-methylpent-3-enyl)-5-methyloxolan-2-one.

Molecular Properties

Compound Name5-(2-hydroxy-4-methylpent-3-enyl)-5-methyloxolan-2-one
PubChem CID77139226
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name5-(2-hydroxy-4-methylpent-3-enyl)-5-methyloxolan-2-one
SMILESCC(C)=CC(O)CC1(C)CCC(=O)O1
InChIInChI=1S/C11H18O3/c1-8(2)6-9(12)7-11(3)5-4-10(13)14-11/h6,9,12H,4-5,7H2,1-3H3
InChIKeyOXMZYYNGHGEMBM-UHFFFAOYSA-N
XLogP1.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-(2-hydroxy-4-methylpent-3-enyl)-5-methyloxolan-2-one?
The IUPAC name of 5-(2-hydroxy-4-methylpent-3-enyl)-5-methyloxolan-2-one (CID 77139226) is 5-(2-hydroxy-4-methylpent-3-enyl)-5-methyloxolan-2-one.
What is the SMILES notation for 5-(2-hydroxy-4-methylpent-3-enyl)-5-methyloxolan-2-one?
The canonical SMILES for 5-(2-hydroxy-4-methylpent-3-enyl)-5-methyloxolan-2-one is CC(C)=CC(O)CC1(C)CCC(=O)O1.
What is the InChIKey of 5-(2-hydroxy-4-methylpent-3-enyl)-5-methyloxolan-2-one?
The InChIKey is OXMZYYNGHGEMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-8(2)6-9(12)7-11(3)5-4-10(13)14-11/h6,9,12H,4-5,7H2,1-3H3.
What are the key properties of 5-(2-hydroxy-4-methylpent-3-enyl)-5-methyloxolan-2-one?
5-(2-hydroxy-4-methylpent-3-enyl)-5-methyloxolan-2-one has a molecular weight of 198.26 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-4-methylpent-3-enyl)-5-methyloxolan-2-one is sourced from PubChem (CID 77139226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).