(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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Related Compounds

(3Z)-3-[1-(4-methylphenyl)ethylidene]chromene-2,4-dione
CID 11437393
2,2-dimethyl-5-[1-(4-methylphenyl)ethylidene]-1,3-dioxane-4,6-dione
CID 71405296
(3E)-1-(4-hydroxyphenyl)-3-[1-(4-methylphenyl)ethylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione
CID 101495102
(3Z)-3-[1-(3-methyl-1-benzothiophen-2-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione
CID 132545134
(3Z,4Z)-3,4-bis[1-(2,5-dimethylthiophen-3-yl)ethylidene]oxolane-2,5-dione
CID 101016188
1,2,4,5-tetrafluoro-3-methyl-6-[(1Z)-1-[(3Z)-2-[1-(4-methylphenyl)ethylidene]-3-[1-(2,3,5,6-tetrafluoro-4-methylphenyl)ethylidene]cyclopropylidene]ethyl]benzene
CID 174346029
1-(4-methylphenyl)ethanone;hydrochloride
CID 172692328
1-methyl-4-[2-(4-methylphenyl)-3,4-di(propan-2-ylidene)cyclobuten-1-yl]benzene
CID 164887648
3-[1-[5-(dimethylamino)-1,2-dimethylindol-3-yl]ethylidene]-4-propan-2-ylideneoxolane-2,5-dione
CID 85068989
(4E)-3-methyl-4-(1-phenylethylidene)-1,2-oxazol-5-one
CID 121015115
ethane;1-methyl-4-[3-(4-methylphenyl)but-2-en-2-yl]benzene
CID 91583110
acetic acid;4-methylbenzoic acid
CID 68925030

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).