5-benzylidene-2,2-dimethyl-1,3-dioxane-4,6-dione

C13H12O4 — CID 599888

IUPAC5-benzylidene-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccccc2)C(=O)O1
InChIInChI=1S/C13H12O4/c1-13(2)16-11(14)10(12(15)17-13)8-9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyGMOOBZIVAQBVQK-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.91
Rot. Bonds1

About 5-benzylidene-2,2-dimethyl-1,3-dioxane-4,6-dione

5-benzylidene-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 599888) has the molecular formula C13H12O4 and a molecular weight of 232.24 g/mol. Its IUPAC name is 5-benzylidene-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-benzylidene-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID599888
Molecular FormulaC13H12O4
Molecular Weight232.24 g/mol
Exact Mass232.07
IUPAC Name5-benzylidene-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccccc2)C(=O)O1
InChIInChI=1S/C13H12O4/c1-13(2)16-11(14)10(12(15)17-13)8-9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyGMOOBZIVAQBVQK-UHFFFAOYSA-N
XLogP1.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Dimethyl benzylidenemalonate
CID 245906
Diethyl (phenylmethylene)malonate
CID 94751
Ethyl 3-oxo-2-(phenylmethylene)butanoate
CID 249817
Propanedioic acid, 2,2'-(1,4-phenylenedimethylidyne)bis-, 1,1',3,3'-tetraethyl ester
CID 95823
Diethyl cinnamylidenemalonate
CID 1811609
Dimethyl 2-[(4-fluorophenyl)methylidene]propanedioate
CID 11020935
Dimethyl 2-[(2-fluorophenyl)methylidene]propanedioate
CID 11085821
Diethyl 2-[(4-fluorophenyl)methylene]malonate
CID 2765866
Dimethyl cinnamylidenemalonate
CID 689852
Butenolide 5
CID 46210598
Dimethyl [(2,4-difluorophenyl)methylidene]propanedioate
CID 71456485
4-hydroxy-6-methyl-3-[(2E)-3-phenylprop-2-enoyl]-2H-pyran-2-one
CID 135400373

Frequently Asked Questions

What is the IUPAC name of 5-benzylidene-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-benzylidene-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 599888) is 5-benzylidene-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-benzylidene-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-benzylidene-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2ccccc2)C(=O)O1.
What is the InChIKey of 5-benzylidene-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is GMOOBZIVAQBVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-13(2)16-11(14)10(12(15)17-13)8-9-6-4-3-5-7-9/h3-8H,1-2H3.
What are the key properties of 5-benzylidene-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-benzylidene-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 232.24 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylidene-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 599888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).