(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1-oxaspiro[4.4]nonan-2-one

C17H20O4 — CID 134962157

IUPAC(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1-oxaspiro[4.4]nonan-2-one
SMILESCOc1ccc(/C=C2\CC3(CCCC3)OC2=O)cc1OC
InChIInChI=1S/C17H20O4/c1-19-14-6-5-12(10-15(14)20-2)9-13-11-17(21-16(13)18)7-3-4-8-17/h5-6,9-10H,3-4,7-8,11H2,1-2H3/b13-9+
InChIKeyBFYLNCYHVWZQTB-UKTHLTGXSA-N
MW288.34 g/mol
LogP3.35
Rot. Bonds3

About (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1-oxaspiro[4.4]nonan-2-one

(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1-oxaspiro[4.4]nonan-2-one (PubChem CID 134962157) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1-oxaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1-oxaspiro[4.4]nonan-2-one
PubChem CID134962157
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1-oxaspiro[4.4]nonan-2-one
SMILESCOc1ccc(/C=C2\CC3(CCCC3)OC2=O)cc1OC
InChIInChI=1S/C17H20O4/c1-19-14-6-5-12(10-15(14)20-2)9-13-11-17(21-16(13)18)7-3-4-8-17/h5-6,9-10H,3-4,7-8,11H2,1-2H3/b13-9+
InChIKeyBFYLNCYHVWZQTB-UKTHLTGXSA-N
XLogP3.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.35
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

3-[(3,4-dimethoxyphenyl)methylidene]-5,5-dimethyloxolan-2-one
CID 54094400
8-[(3-hydroxy-4-methoxyphenyl)methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 4526453
3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 3130452
3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-phenylpiperidin-4-one
CID 155654046
(2E,6S)-2-[(3,4-dimethoxyphenyl)methylidene]-6-methylcyclohexan-1-one
CID 9028586
(3Z,5Z)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-ethylpiperidin-4-one
CID 92899824
2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 11366
(2Z,7Z)-2,7-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cycloheptan-1-one
CID 177487942
(6E)-2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 969490
(2E,5E)-2-[(3,4-dimethoxyphenyl)methylidene]-5-[(2Z)-2-(dimethylhydrazinylidene)ethylidene]cyclopentan-1-one
CID 6255693
(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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1-oxaspiro[4.4]nonan-2-one?
The IUPAC name of (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1-oxaspiro[4.4]nonan-2-one (CID 134962157) is (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1-oxaspiro[4.4]nonan-2-one.
What is the SMILES notation for (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1-oxaspiro[4.4]nonan-2-one?
The canonical SMILES for (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1-oxaspiro[4.4]nonan-2-one is COc1ccc(/C=C2\CC3(CCCC3)OC2=O)cc1OC.
What is the InChIKey of (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1-oxaspiro[4.4]nonan-2-one?
The InChIKey is BFYLNCYHVWZQTB-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H20O4/c1-19-14-6-5-12(10-15(14)20-2)9-13-11-17(21-16(13)18)7-3-4-8-17/h5-6,9-10H,3-4,7-8,11H2,1-2H3/b13-9+.
What are the key properties of (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1-oxaspiro[4.4]nonan-2-one?
(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1-oxaspiro[4.4]nonan-2-one has a molecular weight of 288.34 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1-oxaspiro[4.4]nonan-2-one is sourced from PubChem (CID 134962157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).