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

C17H20O6 — CID 168599908

IUPAC5-[[3-(hydroxymethyl)-4-propoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCOc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1CO
InChIInChI=1S/C17H20O6/c1-4-7-21-14-6-5-11(8-12(14)10-18)9-13-15(19)22-17(2,3)23-16(13)20/h5-6,8-9,18H,4,7,10H2,1-3H3
InChIKeyYZKMNNKSDYDVBZ-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.19
Rot. Bonds5

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

5-[[3-(hydroxymethyl)-4-propoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168599908) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is 5-[[3-(hydroxymethyl)-4-propoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[3-(hydroxymethyl)-4-propoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168599908
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name5-[[3-(hydroxymethyl)-4-propoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCOc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1CO
InChIInChI=1S/C17H20O6/c1-4-7-21-14-6-5-11(8-12(14)10-18)9-13-15(19)22-17(2,3)23-16(13)20/h5-6,8-9,18H,4,7,10H2,1-3H3
InChIKeyYZKMNNKSDYDVBZ-UHFFFAOYSA-N
XLogP2.19
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
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'}

Analyze 5-[[3-(hydroxymethyl)-4-propoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[3-(hydroxymethyl)-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600371
5-[(4-methoxy-3-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598244
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-ethoxy-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597943
2-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetamide
CID 168599937
5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599401
5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597869
5-[[2-(2-hydroxyethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600128
5-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599821
3-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde
CID 168599325
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-[[3-(hydroxymethyl)-4-propoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[3-(hydroxymethyl)-4-propoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168599908) is 5-[[3-(hydroxymethyl)-4-propoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[3-(hydroxymethyl)-4-propoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[3-(hydroxymethyl)-4-propoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCCOc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1CO.
What is the InChIKey of 5-[[3-(hydroxymethyl)-4-propoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is YZKMNNKSDYDVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O6/c1-4-7-21-14-6-5-11(8-12(14)10-18)9-13-15(19)22-17(2,3)23-16(13)20/h5-6,8-9,18H,4,7,10H2,1-3H3.
What are the key properties of 5-[[3-(hydroxymethyl)-4-propoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[3-(hydroxymethyl)-4-propoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 320.34 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(hydroxymethyl)-4-propoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168599908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).