5-(anthracen-9-ylmethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

C21H16O4 — CID 608830

IUPAC5-(anthracen-9-ylmethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2c3ccccc3cc3ccccc23)C(=O)O1
InChIInChI=1S/C21H16O4/c1-21(2)24-19(22)18(20(23)25-21)12-17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17/h3-12H,1-2H3
InChIKeySGGPHPNAMAWLGH-UHFFFAOYSA-N
MW332.36 g/mol
LogP4.21
Rot. Bonds1

About 5-(anthracen-9-ylmethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

5-(anthracen-9-ylmethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 608830) has the molecular formula C21H16O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 5-(anthracen-9-ylmethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-(anthracen-9-ylmethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID608830
Molecular FormulaC21H16O4
Molecular Weight332.36 g/mol
Exact Mass332.10
IUPAC Name5-(anthracen-9-ylmethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2c3ccccc3cc3ccccc23)C(=O)O1
InChIInChI=1S/C21H16O4/c1-21(2)24-19(22)18(20(23)25-21)12-17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17/h3-12H,1-2H3
InChIKeySGGPHPNAMAWLGH-UHFFFAOYSA-N
XLogP4.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.21
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2,2-Dimethyl-5-(1-naphthylmethylene)-1,3-dioxane-4,6-dione
CID 4349576
Butyric acid, 2-(9-anthrylmethylene)-3-oxo-, ethyl ester
CID 6003241
Ethyl (2E)-3-(9-anthracenyl)-2-propenoate
CID 12635696
2,2-Dimethyl-5-(2-naphthylmethylene)-1,3-dioxane-4,6-dione
CID 13090085
2,2-Dimethyl-5-(2,3,4,5,6-pentamethylbenzylidene)-1,3-dioxane-4,6-dione
CID 615241
tert-butyl (2E)-3-(naphthalen-2-yl)prop-2-enoate
CID 69426750
methyl (2E)-3-(anthracen-9-yl)prop-2-enoate
CID 5385095
Diethyl [(naphthalen-1-yl)methylidene]propanedioate
CID 298890
5-(2,5-Diphenyl-7-bicyclo[4.1.0]hepta-1,3,5-trienylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 11417685
Ethyl trans-3-(1-pyrenyl)-2-propenoate
CID 12836499
5-(1-Hydroxy-2-naphthalen-1-ylethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 54685895
Methyl(e)-3-(2-anthryl)-2-propenoate
CID 87861616

Frequently Asked Questions

What is the IUPAC name of 5-(anthracen-9-ylmethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-(anthracen-9-ylmethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 608830) is 5-(anthracen-9-ylmethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-(anthracen-9-ylmethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-(anthracen-9-ylmethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2c3ccccc3cc3ccccc23)C(=O)O1.
What is the InChIKey of 5-(anthracen-9-ylmethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is SGGPHPNAMAWLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O4/c1-21(2)24-19(22)18(20(23)25-21)12-17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17/h3-12H,1-2H3.
What are the key properties of 5-(anthracen-9-ylmethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-(anthracen-9-ylmethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 332.36 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(anthracen-9-ylmethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 608830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).