5-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C16H18O6 — CID 168597771

IUPAC5-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCc1cc(C=C2C(=O)OC(C)(C)OC2=O)c(O)c(OC)c1
InChIInChI=1S/C16H18O6/c1-5-9-6-10(13(17)12(7-9)20-4)8-11-14(18)21-16(2,3)22-15(11)19/h6-8,17H,5H2,1-4H3
InChIKeyMUHROKLZVTUWSD-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.18
Rot. Bonds3

About 5-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168597771) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is 5-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168597771
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name5-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCc1cc(C=C2C(=O)OC(C)(C)OC2=O)c(O)c(OC)c1
InChIInChI=1S/C16H18O6/c1-5-9-6-10(13(17)12(7-9)20-4)8-11-14(18)21-16(2,3)22-15(11)19/h6-8,17H,5H2,1-4H3
InChIKeyMUHROKLZVTUWSD-UHFFFAOYSA-N
XLogP2.18
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.18
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'}

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Related Compounds

5-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600345
5-[(4-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599536
2-[(E)-3-aminoprop-1-enyl]-4-ethyl-6-methoxyphenol
CID 117295929
5-[(2,4-dibromo-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598966
2,2-dimethyl-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 2733006
2,2-dimethyl-5-[[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 101474657
[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-methoxyphenyl]boronic acid
CID 168599060
methyl 5-[[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylate
CID 168600502
5-[2-(3-formyl-4-hydroxy-5-methoxyphenyl)ethyl]-2-hydroxy-3-methoxybenzaldehyde
CID 87078799
2-hydroxy-3-methoxy-5-propylbenzaldehyde
CID 14315769
5-[[3-(hydroxymethyl)-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600371
5-[(3,5-dimethoxynaphthalen-2-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599232

Frequently Asked Questions

What is the IUPAC name of 5-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168597771) is 5-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCc1cc(C=C2C(=O)OC(C)(C)OC2=O)c(O)c(OC)c1.
What is the InChIKey of 5-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is MUHROKLZVTUWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6/c1-5-9-6-10(13(17)12(7-9)20-4)8-11-14(18)21-16(2,3)22-15(11)19/h6-8,17H,5H2,1-4H3.
What are the key properties of 5-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 306.31 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168597771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).