5-methyl-5-(4-methyl-2-oxopent-3-enyl)oxolan-2-one

C11H16O3 — CID 14830725

IUPAC5-methyl-5-(4-methyl-2-oxopent-3-enyl)oxolan-2-one
SMILESCC(C)=CC(=O)CC1(C)CCC(=O)O1
InChIInChI=1S/C11H16O3/c1-8(2)6-9(12)7-11(3)5-4-10(13)14-11/h6H,4-5,7H2,1-3H3
InChIKeyMJFNQTVRNUJMHF-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.01
Rot. Bonds3

About 5-methyl-5-(4-methyl-2-oxopent-3-enyl)oxolan-2-one

5-methyl-5-(4-methyl-2-oxopent-3-enyl)oxolan-2-one (PubChem CID 14830725) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 5-methyl-5-(4-methyl-2-oxopent-3-enyl)oxolan-2-one.

Molecular Properties

Compound Name5-methyl-5-(4-methyl-2-oxopent-3-enyl)oxolan-2-one
PubChem CID14830725
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name5-methyl-5-(4-methyl-2-oxopent-3-enyl)oxolan-2-one
SMILESCC(C)=CC(=O)CC1(C)CCC(=O)O1
InChIInChI=1S/C11H16O3/c1-8(2)6-9(12)7-11(3)5-4-10(13)14-11/h6H,4-5,7H2,1-3H3
InChIKeyMJFNQTVRNUJMHF-UHFFFAOYSA-N
XLogP2.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-(4-methyl-2-oxopent-3-enyl)oxolan-2-one?
The IUPAC name of 5-methyl-5-(4-methyl-2-oxopent-3-enyl)oxolan-2-one (CID 14830725) is 5-methyl-5-(4-methyl-2-oxopent-3-enyl)oxolan-2-one.
What is the SMILES notation for 5-methyl-5-(4-methyl-2-oxopent-3-enyl)oxolan-2-one?
The canonical SMILES for 5-methyl-5-(4-methyl-2-oxopent-3-enyl)oxolan-2-one is CC(C)=CC(=O)CC1(C)CCC(=O)O1.
What is the InChIKey of 5-methyl-5-(4-methyl-2-oxopent-3-enyl)oxolan-2-one?
The InChIKey is MJFNQTVRNUJMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-8(2)6-9(12)7-11(3)5-4-10(13)14-11/h6H,4-5,7H2,1-3H3.
What are the key properties of 5-methyl-5-(4-methyl-2-oxopent-3-enyl)oxolan-2-one?
5-methyl-5-(4-methyl-2-oxopent-3-enyl)oxolan-2-one has a molecular weight of 196.25 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-(4-methyl-2-oxopent-3-enyl)oxolan-2-one is sourced from PubChem (CID 14830725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).