5-[(2-methoxynaphthalen-1-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C18H16O5 — CID 745154

IUPAC5-[(2-methoxynaphthalen-1-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1ccc2ccccc2c1C=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C18H16O5/c1-18(2)22-16(19)14(17(20)23-18)10-13-12-7-5-4-6-11(12)8-9-15(13)21-3/h4-10H,1-3H3
InChIKeyAREXOZYLSUSQQD-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.07
Rot. Bonds2

About 5-[(2-methoxynaphthalen-1-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(2-methoxynaphthalen-1-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 745154) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is 5-[(2-methoxynaphthalen-1-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(2-methoxynaphthalen-1-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID745154
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name5-[(2-methoxynaphthalen-1-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1ccc2ccccc2c1C=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C18H16O5/c1-18(2)22-16(19)14(17(20)23-18)10-13-12-7-5-4-6-11(12)8-9-15(13)21-3/h4-10H,1-3H3
InChIKeyAREXOZYLSUSQQD-UHFFFAOYSA-N
XLogP3.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methoxynaphthalen-1-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(2-methoxynaphthalen-1-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 745154) is 5-[(2-methoxynaphthalen-1-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(2-methoxynaphthalen-1-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(2-methoxynaphthalen-1-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is COc1ccc2ccccc2c1C=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-[(2-methoxynaphthalen-1-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is AREXOZYLSUSQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-18(2)22-16(19)14(17(20)23-18)10-13-12-7-5-4-6-11(12)8-9-15(13)21-3/h4-10H,1-3H3.
What are the key properties of 5-[(2-methoxynaphthalen-1-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(2-methoxynaphthalen-1-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 312.32 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methoxynaphthalen-1-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 745154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).