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

C16H18O6 — CID 168599031

IUPAC5-[(2-hydroxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(C)Oc1ccc(C=C2C(=O)OC(C)(C)OC2=O)c(O)c1
InChIInChI=1S/C16H18O6/c1-9(2)20-11-6-5-10(13(17)8-11)7-12-14(18)21-16(3,4)22-15(12)19/h5-9,17H,1-4H3
InChIKeySKUNGKDJBAKBLF-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.40
Rot. Bonds3

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

5-[(2-hydroxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168599031) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is 5-[(2-hydroxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(2-hydroxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168599031
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name5-[(2-hydroxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(C)Oc1ccc(C=C2C(=O)OC(C)(C)OC2=O)c(O)c1
InChIInChI=1S/C16H18O6/c1-9(2)20-11-6-5-10(13(17)8-11)7-12-14(18)21-16(3,4)22-15(12)19/h5-9,17H,1-4H3
InChIKeySKUNGKDJBAKBLF-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
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

2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]propanoic acid
CID 168598310
5-[(2-bromo-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598408
5-[[4-(difluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599881
5-[(4-bromo-2,3-dihydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598901
2,2-dimethyl-5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 168598441
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-methylbenzoic acid
CID 168599189
5-[[2-(4-hydroxyphenyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597795
[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-hydroxyphenyl]boronic acid
CID 168598473
5-[[4-[(4-hydroxyphenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 143798930
5-[[2,4-bis(prop-2-enoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600065
2-[(Z)-(phenylhydrazinylidene)methyl]-5-propan-2-yloxyphenol
CID 137068734
2,5-di(propan-2-yloxy)phenol
CID 57426094

Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(2-hydroxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168599031) is 5-[(2-hydroxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(2-hydroxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(2-hydroxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC(C)Oc1ccc(C=C2C(=O)OC(C)(C)OC2=O)c(O)c1.
What is the InChIKey of 5-[(2-hydroxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is SKUNGKDJBAKBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6/c1-9(2)20-11-6-5-10(13(17)8-11)7-12-14(18)21-16(3,4)22-15(12)19/h5-9,17H,1-4H3.
What are the key properties of 5-[(2-hydroxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(2-hydroxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 306.31 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168599031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).