4-hydroxybenzaldehyde;5-[(4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C20H18O7 — CID 159254163

IUPAC4-hydroxybenzaldehyde;5-[(4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(O)cc2)C(=O)O1.O=Cc1ccc(O)cc1
InChIInChI=1S/C13H12O5.C7H6O2/c1-13(2)17-11(15)10(12(16)18-13)7-8-3-5-9(14)6-4-8;8-5-6-1-3-7(9)4-2-6/h3-7,14H,1-2H3;1-5,9H
InChIKeyKVRHWDRLPSUORC-UHFFFAOYSA-N
MW370.36 g/mol
LogP2.82
Rot. Bonds2

About 4-hydroxybenzaldehyde;5-[(4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

4-hydroxybenzaldehyde;5-[(4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 159254163) has the molecular formula C20H18O7 and a molecular weight of 370.36 g/mol. Its IUPAC name is 4-hydroxybenzaldehyde;5-[(4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name4-hydroxybenzaldehyde;5-[(4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID159254163
Molecular FormulaC20H18O7
Molecular Weight370.36 g/mol
Exact Mass370.11
IUPAC Name4-hydroxybenzaldehyde;5-[(4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(O)cc2)C(=O)O1.O=Cc1ccc(O)cc1
InChIInChI=1S/C13H12O5.C7H6O2/c1-13(2)17-11(15)10(12(16)18-13)7-8-3-5-9(14)6-4-8;8-5-6-1-3-7(9)4-2-6/h3-7,14H,1-2H3;1-5,9H
InChIKeyKVRHWDRLPSUORC-UHFFFAOYSA-N
XLogP2.82
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxybenzaldehyde;5-[(4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 4-hydroxybenzaldehyde;5-[(4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 159254163) is 4-hydroxybenzaldehyde;5-[(4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 4-hydroxybenzaldehyde;5-[(4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 4-hydroxybenzaldehyde;5-[(4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2ccc(O)cc2)C(=O)O1.O=Cc1ccc(O)cc1.
What is the InChIKey of 4-hydroxybenzaldehyde;5-[(4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is KVRHWDRLPSUORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5.C7H6O2/c1-13(2)17-11(15)10(12(16)18-13)7-8-3-5-9(14)6-4-8;8-5-6-1-3-7(9)4-2-6/h3-7,14H,1-2H3;1-5,9H.
What are the key properties of 4-hydroxybenzaldehyde;5-[(4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
4-hydroxybenzaldehyde;5-[(4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 370.36 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybenzaldehyde;5-[(4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 159254163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).