5-[(4-methoxy-3-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C17H20O6 — CID 168598244

IUPAC5-[(4-methoxy-3-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)ccc1OC
InChIInChI=1S/C17H20O6/c1-5-8-21-14-10-11(6-7-13(14)20-4)9-12-15(18)22-17(2,3)23-16(12)19/h6-7,9-10H,5,8H2,1-4H3
InChIKeyCPDYLOZZPQNAIK-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.70
Rot. Bonds5

About 5-[(4-methoxy-3-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(4-methoxy-3-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168598244) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is 5-[(4-methoxy-3-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(4-methoxy-3-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168598244
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name5-[(4-methoxy-3-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)ccc1OC
InChIInChI=1S/C17H20O6/c1-5-8-21-14-10-11(6-7-13(14)20-4)9-12-15(18)22-17(2,3)23-16(12)19/h6-7,9-10H,5,8H2,1-4H3
InChIKeyCPDYLOZZPQNAIK-UHFFFAOYSA-N
XLogP2.70
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.70
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

5-[[3-(hydroxymethyl)-4-propoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599908
5-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599821
5-[[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599728
5-[[4-methoxy-3-[(3-methoxyphenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600103
5-[(4-butoxy-3-chlorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598190
5-[(3-chloro-4-hexoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598183
5-[[3-(hydroxymethyl)-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600371
5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597869
3-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde
CID 168599325
5-[(3-ethoxy-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597943
5-[(4-butoxy-3-iodo-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599371
5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598405

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxy-3-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(4-methoxy-3-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168598244) is 5-[(4-methoxy-3-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(4-methoxy-3-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(4-methoxy-3-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)ccc1OC.
What is the InChIKey of 5-[(4-methoxy-3-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is CPDYLOZZPQNAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O6/c1-5-8-21-14-10-11(6-7-13(14)20-4)9-12-15(18)22-17(2,3)23-16(12)19/h6-7,9-10H,5,8H2,1-4H3.
What are the key properties of 5-[(4-methoxy-3-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(4-methoxy-3-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 320.34 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxy-3-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168598244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).