3-(1-phenylprop-2-enoxy)oxolane-2,5-dione;styrene

C21H20O4 — CID 88797547

IUPAC3-(1-phenylprop-2-enoxy)oxolane-2,5-dione;styrene
SMILESC=CC(OC1CC(=O)OC1=O)c1ccccc1.C=Cc1ccccc1
InChIInChI=1S/C13H12O4.C8H8/c1-2-10(9-6-4-3-5-7-9)16-11-8-12(14)17-13(11)15;1-2-8-6-4-3-5-7-8/h2-7,10-11H,1,8H2;2-7H,1H2
InChIKeyJVAAASGKVREKDR-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.10
Rot. Bonds5

About 3-(1-phenylprop-2-enoxy)oxolane-2,5-dione;styrene

3-(1-phenylprop-2-enoxy)oxolane-2,5-dione;styrene (PubChem CID 88797547) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-(1-phenylprop-2-enoxy)oxolane-2,5-dione;styrene.

Molecular Properties

Compound Name3-(1-phenylprop-2-enoxy)oxolane-2,5-dione;styrene
PubChem CID88797547
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name3-(1-phenylprop-2-enoxy)oxolane-2,5-dione;styrene
SMILESC=CC(OC1CC(=O)OC1=O)c1ccccc1.C=Cc1ccccc1
InChIInChI=1S/C13H12O4.C8H8/c1-2-10(9-6-4-3-5-7-9)16-11-8-12(14)17-13(11)15;1-2-8-6-4-3-5-7-8/h2-7,10-11H,1,8H2;2-7H,1H2
InChIKeyJVAAASGKVREKDR-UHFFFAOYSA-N
XLogP4.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylprop-2-enoxy)oxolane-2,5-dione;styrene?
The IUPAC name of 3-(1-phenylprop-2-enoxy)oxolane-2,5-dione;styrene (CID 88797547) is 3-(1-phenylprop-2-enoxy)oxolane-2,5-dione;styrene.
What is the SMILES notation for 3-(1-phenylprop-2-enoxy)oxolane-2,5-dione;styrene?
The canonical SMILES for 3-(1-phenylprop-2-enoxy)oxolane-2,5-dione;styrene is C=CC(OC1CC(=O)OC1=O)c1ccccc1.C=Cc1ccccc1.
What is the InChIKey of 3-(1-phenylprop-2-enoxy)oxolane-2,5-dione;styrene?
The InChIKey is JVAAASGKVREKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4.C8H8/c1-2-10(9-6-4-3-5-7-9)16-11-8-12(14)17-13(11)15;1-2-8-6-4-3-5-7-8/h2-7,10-11H,1,8H2;2-7H,1H2.
What are the key properties of 3-(1-phenylprop-2-enoxy)oxolane-2,5-dione;styrene?
3-(1-phenylprop-2-enoxy)oxolane-2,5-dione;styrene has a molecular weight of 336.39 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylprop-2-enoxy)oxolane-2,5-dione;styrene is sourced from PubChem (CID 88797547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).