3-[(3,4-dimethoxyphenyl)methylidene]-5,5-dimethyloxolan-2-one

C15H18O4 — CID 54094400

IUPAC3-[(3,4-dimethoxyphenyl)methylidene]-5,5-dimethyloxolan-2-one
SMILESCOc1ccc(C=C2CC(C)(C)OC2=O)cc1OC
InChIInChI=1S/C15H18O4/c1-15(2)9-11(14(16)19-15)7-10-5-6-12(17-3)13(8-10)18-4/h5-8H,9H2,1-4H3
InChIKeyMWBTZGOBZYGXIV-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.81
Rot. Bonds3

About 3-[(3,4-dimethoxyphenyl)methylidene]-5,5-dimethyloxolan-2-one

3-[(3,4-dimethoxyphenyl)methylidene]-5,5-dimethyloxolan-2-one (PubChem CID 54094400) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methylidene]-5,5-dimethyloxolan-2-one.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methylidene]-5,5-dimethyloxolan-2-one
PubChem CID54094400
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name3-[(3,4-dimethoxyphenyl)methylidene]-5,5-dimethyloxolan-2-one
SMILESCOc1ccc(C=C2CC(C)(C)OC2=O)cc1OC
InChIInChI=1S/C15H18O4/c1-15(2)9-11(14(16)19-15)7-10-5-6-12(17-3)13(8-10)18-4/h5-8H,9H2,1-4H3
InChIKeyMWBTZGOBZYGXIV-UHFFFAOYSA-N
XLogP2.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1-oxaspiro[4.4]nonan-2-one
CID 134962157
5-[(4-methoxy-3-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598244
3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-phenylpiperidin-4-one
CID 155654046
(3Z,5Z)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-ethylpiperidin-4-one
CID 92899824
(2E,6S)-2-[(3,4-dimethoxyphenyl)methylidene]-6-methylcyclohexan-1-one
CID 9028586
(2E,6E)-2,6-bis[(3-methoxy-4-propoxyphenyl)methylidene]-4-methylcyclohexan-1-one
CID 19616429
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3,3-dimethylinden-1-one
CID 24890309
(2Z,3R,6E)-2,6-bis[(3,4-dimethoxyphenyl)methylidene]-3-methylcyclohexan-1-one
CID 92858095
(2E,6Z)-2,6-bis[(3,4-dimethoxyphenyl)methylidene]-3-methylcyclohexan-1-one
CID 6475010
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 2189796
(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-5H-1,5-benzoxazepin-4-one
CID 25242106
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-7-methoxychromen-4-one
CID 6857791

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methylidene]-5,5-dimethyloxolan-2-one?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methylidene]-5,5-dimethyloxolan-2-one (CID 54094400) is 3-[(3,4-dimethoxyphenyl)methylidene]-5,5-dimethyloxolan-2-one.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methylidene]-5,5-dimethyloxolan-2-one?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methylidene]-5,5-dimethyloxolan-2-one is COc1ccc(C=C2CC(C)(C)OC2=O)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methylidene]-5,5-dimethyloxolan-2-one?
The InChIKey is MWBTZGOBZYGXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-15(2)9-11(14(16)19-15)7-10-5-6-12(17-3)13(8-10)18-4/h5-8H,9H2,1-4H3.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methylidene]-5,5-dimethyloxolan-2-one?
3-[(3,4-dimethoxyphenyl)methylidene]-5,5-dimethyloxolan-2-one has a molecular weight of 262.31 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methylidene]-5,5-dimethyloxolan-2-one is sourced from PubChem (CID 54094400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).