(3E)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione

C16H16O3 — CID 101495100

IUPAC(3E)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione
SMILESCC(C)=C1C(=O)OC(=O)/C1=C(\C)c1ccc(C)cc1
InChIInChI=1S/C16H16O3/c1-9(2)13-14(16(18)19-15(13)17)11(4)12-7-5-10(3)6-8-12/h5-8H,1-4H3/b14-11+
InChIKeyFBIRXOYSTUZAMP-SDNWHVSQSA-N
MW256.30 g/mol
LogP3.19
Rot. Bonds1

About (3E)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione

(3E)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione (PubChem CID 101495100) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is (3E)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione
PubChem CID101495100
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name(3E)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione
SMILESCC(C)=C1C(=O)OC(=O)/C1=C(\C)c1ccc(C)cc1
InChIInChI=1S/C16H16O3/c1-9(2)13-14(16(18)19-15(13)17)11(4)12-7-5-10(3)6-8-12/h5-8H,1-4H3/b14-11+
InChIKeyFBIRXOYSTUZAMP-SDNWHVSQSA-N
XLogP3.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.19
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 (3E)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione?
The IUPAC name of (3E)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione (CID 101495100) is (3E)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione.
What is the SMILES notation for (3E)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione?
The canonical SMILES for (3E)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione is CC(C)=C1C(=O)OC(=O)/C1=C(\C)c1ccc(C)cc1.
What is the InChIKey of (3E)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione?
The InChIKey is FBIRXOYSTUZAMP-SDNWHVSQSA-N. The full InChI is InChI=1S/C16H16O3/c1-9(2)13-14(16(18)19-15(13)17)11(4)12-7-5-10(3)6-8-12/h5-8H,1-4H3/b14-11+.
What are the key properties of (3E)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione?
(3E)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione has a molecular weight of 256.30 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione is sourced from PubChem (CID 101495100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).