5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C18H22O6 — CID 168597869

IUPAC5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)ccc1OC(C)C
InChIInChI=1S/C18H22O6/c1-6-21-15-10-12(7-8-14(15)22-11(2)3)9-13-16(19)23-18(4,5)24-17(13)20/h7-11H,6H2,1-5H3
InChIKeyTWZBKJWUQMEQNE-UHFFFAOYSA-N
MW334.37 g/mol
LogP3.09
Rot. Bonds5

About 5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168597869) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is 5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168597869
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Name5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)ccc1OC(C)C
InChIInChI=1S/C18H22O6/c1-6-21-15-10-12(7-8-14(15)22-11(2)3)9-13-16(19)23-18(4,5)24-17(13)20/h7-11H,6H2,1-5H3
InChIKeyTWZBKJWUQMEQNE-UHFFFAOYSA-N
XLogP3.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 168599250
5-[(3-ethoxy-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597943
5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599437
5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600090
5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 50884524
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenyl] 4-methylbenzoate
CID 168599678
5-[(4-methoxy-3-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598244
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 168599681
(4Z)-4-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662112
4-ethenyl-2-ethoxy-1-propan-2-yloxybenzene
CID 118269443
(4E)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]isoquinoline-1,3-dione
CID 52526712
5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599884

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168597869) is 5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)ccc1OC(C)C.
What is the InChIKey of 5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is TWZBKJWUQMEQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6/c1-6-21-15-10-12(7-8-14(15)22-11(2)3)9-13-16(19)23-18(4,5)24-17(13)20/h7-11H,6H2,1-5H3.
What are the key properties of 5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 334.37 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168597869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).