5-[(E)-2-methyl-3-phenylprop-1-enyl]oxolan-2-one

C14H16O2 — CID 102259695

IUPAC5-[(E)-2-methyl-3-phenylprop-1-enyl]oxolan-2-one
SMILESC/C(=C\C1CCC(=O)O1)Cc1ccccc1
InChIInChI=1S/C14H16O2/c1-11(9-12-5-3-2-4-6-12)10-13-7-8-14(15)16-13/h2-6,10,13H,7-9H2,1H3/b11-10+
InChIKeyFDBWWPWSTPWIII-ZHACJKMWSA-N
MW216.28 g/mol
LogP2.88
Rot. Bonds3

About 5-[(E)-2-methyl-3-phenylprop-1-enyl]oxolan-2-one

5-[(E)-2-methyl-3-phenylprop-1-enyl]oxolan-2-one (PubChem CID 102259695) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 5-[(E)-2-methyl-3-phenylprop-1-enyl]oxolan-2-one.

Molecular Properties

Compound Name5-[(E)-2-methyl-3-phenylprop-1-enyl]oxolan-2-one
PubChem CID102259695
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name5-[(E)-2-methyl-3-phenylprop-1-enyl]oxolan-2-one
SMILESC/C(=C\C1CCC(=O)O1)Cc1ccccc1
InChIInChI=1S/C14H16O2/c1-11(9-12-5-3-2-4-6-12)10-13-7-8-14(15)16-13/h2-6,10,13H,7-9H2,1H3/b11-10+
InChIKeyFDBWWPWSTPWIII-ZHACJKMWSA-N
XLogP2.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.88
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 5-[(E)-2-methyl-3-phenylprop-1-enyl]oxolan-2-one?
The IUPAC name of 5-[(E)-2-methyl-3-phenylprop-1-enyl]oxolan-2-one (CID 102259695) is 5-[(E)-2-methyl-3-phenylprop-1-enyl]oxolan-2-one.
What is the SMILES notation for 5-[(E)-2-methyl-3-phenylprop-1-enyl]oxolan-2-one?
The canonical SMILES for 5-[(E)-2-methyl-3-phenylprop-1-enyl]oxolan-2-one is C/C(=C\C1CCC(=O)O1)Cc1ccccc1.
What is the InChIKey of 5-[(E)-2-methyl-3-phenylprop-1-enyl]oxolan-2-one?
The InChIKey is FDBWWPWSTPWIII-ZHACJKMWSA-N. The full InChI is InChI=1S/C14H16O2/c1-11(9-12-5-3-2-4-6-12)10-13-7-8-14(15)16-13/h2-6,10,13H,7-9H2,1H3/b11-10+.
What are the key properties of 5-[(E)-2-methyl-3-phenylprop-1-enyl]oxolan-2-one?
5-[(E)-2-methyl-3-phenylprop-1-enyl]oxolan-2-one has a molecular weight of 216.28 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-methyl-3-phenylprop-1-enyl]oxolan-2-one is sourced from PubChem (CID 102259695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).