5-methyl-3-(3-phenylprop-2-enoyl)oxolan-2-one

C14H14O3 — CID 150133301

IUPAC5-methyl-3-(3-phenylprop-2-enoyl)oxolan-2-one
SMILESCC1CC(C(=O)C=Cc2ccccc2)C(=O)O1
InChIInChI=1S/C14H14O3/c1-10-9-12(14(16)17-10)13(15)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3
InChIKeyFBRZOAAFFLWBGE-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.22
Rot. Bonds3

About 5-methyl-3-(3-phenylprop-2-enoyl)oxolan-2-one

5-methyl-3-(3-phenylprop-2-enoyl)oxolan-2-one (PubChem CID 150133301) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is 5-methyl-3-(3-phenylprop-2-enoyl)oxolan-2-one.

Molecular Properties

Compound Name5-methyl-3-(3-phenylprop-2-enoyl)oxolan-2-one
PubChem CID150133301
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name5-methyl-3-(3-phenylprop-2-enoyl)oxolan-2-one
SMILESCC1CC(C(=O)C=Cc2ccccc2)C(=O)O1
InChIInChI=1S/C14H14O3/c1-10-9-12(14(16)17-10)13(15)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3
InChIKeyFBRZOAAFFLWBGE-UHFFFAOYSA-N
XLogP2.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(3-phenylprop-2-enoyl)oxolan-2-one?
The IUPAC name of 5-methyl-3-(3-phenylprop-2-enoyl)oxolan-2-one (CID 150133301) is 5-methyl-3-(3-phenylprop-2-enoyl)oxolan-2-one.
What is the SMILES notation for 5-methyl-3-(3-phenylprop-2-enoyl)oxolan-2-one?
The canonical SMILES for 5-methyl-3-(3-phenylprop-2-enoyl)oxolan-2-one is CC1CC(C(=O)C=Cc2ccccc2)C(=O)O1.
What is the InChIKey of 5-methyl-3-(3-phenylprop-2-enoyl)oxolan-2-one?
The InChIKey is FBRZOAAFFLWBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-10-9-12(14(16)17-10)13(15)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3.
What are the key properties of 5-methyl-3-(3-phenylprop-2-enoyl)oxolan-2-one?
5-methyl-3-(3-phenylprop-2-enoyl)oxolan-2-one has a molecular weight of 230.26 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(3-phenylprop-2-enoyl)oxolan-2-one is sourced from PubChem (CID 150133301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).