3-methyl-5-(2-methylprop-1-enyl)oxolan-2-one

C9H14O2 — CID 70210058

IUPAC3-methyl-5-(2-methylprop-1-enyl)oxolan-2-one
SMILESCC(C)=CC1CC(C)C(=O)O1
InChIInChI=1S/C9H14O2/c1-6(2)4-8-5-7(3)9(10)11-8/h4,7-8H,5H2,1-3H3
InChIKeyBRTNNZWNTBJRGJ-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.90
Rot. Bonds1

About 3-methyl-5-(2-methylprop-1-enyl)oxolan-2-one

3-methyl-5-(2-methylprop-1-enyl)oxolan-2-one (PubChem CID 70210058) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-methyl-5-(2-methylprop-1-enyl)oxolan-2-one.

Molecular Properties

Compound Name3-methyl-5-(2-methylprop-1-enyl)oxolan-2-one
PubChem CID70210058
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3-methyl-5-(2-methylprop-1-enyl)oxolan-2-one
SMILESCC(C)=CC1CC(C)C(=O)O1
InChIInChI=1S/C9H14O2/c1-6(2)4-8-5-7(3)9(10)11-8/h4,7-8H,5H2,1-3H3
InChIKeyBRTNNZWNTBJRGJ-UHFFFAOYSA-N
XLogP1.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methyl-5-(2-methylprop-1-enyl)oxolan-2-one?
The IUPAC name of 3-methyl-5-(2-methylprop-1-enyl)oxolan-2-one (CID 70210058) is 3-methyl-5-(2-methylprop-1-enyl)oxolan-2-one.
What is the SMILES notation for 3-methyl-5-(2-methylprop-1-enyl)oxolan-2-one?
The canonical SMILES for 3-methyl-5-(2-methylprop-1-enyl)oxolan-2-one is CC(C)=CC1CC(C)C(=O)O1.
What is the InChIKey of 3-methyl-5-(2-methylprop-1-enyl)oxolan-2-one?
The InChIKey is BRTNNZWNTBJRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-6(2)4-8-5-7(3)9(10)11-8/h4,7-8H,5H2,1-3H3.
What are the key properties of 3-methyl-5-(2-methylprop-1-enyl)oxolan-2-one?
3-methyl-5-(2-methylprop-1-enyl)oxolan-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2-methylprop-1-enyl)oxolan-2-one is sourced from PubChem (CID 70210058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).