1,4-dioxane;pyrene

C20H18O2 — CID 88726841

IUPAC1,4-dioxane;pyrene
SMILESC1COCCO1.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C16H10.C4H8O2/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-2-6-4-3-5-1/h1-10H;1-4H2
InChIKeyXFUXBFWTCIIJIM-UHFFFAOYSA-N
MW290.36 g/mol
LogP4.62
Rot. Bonds

About 1,4-dioxane;pyrene

1,4-dioxane;pyrene (PubChem CID 88726841) has the molecular formula C20H18O2 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1,4-dioxane;pyrene.

Molecular Properties

Compound Name1,4-dioxane;pyrene
PubChem CID88726841
Molecular FormulaC20H18O2
Molecular Weight290.36 g/mol
Exact Mass290.13
IUPAC Name1,4-dioxane;pyrene
SMILESC1COCCO1.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C16H10.C4H8O2/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-2-6-4-3-5-1/h1-10H;1-4H2
InChIKeyXFUXBFWTCIIJIM-UHFFFAOYSA-N
XLogP4.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxane;pyrene?
The IUPAC name of 1,4-dioxane;pyrene (CID 88726841) is 1,4-dioxane;pyrene.
What is the SMILES notation for 1,4-dioxane;pyrene?
The canonical SMILES for 1,4-dioxane;pyrene is C1COCCO1.c1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of 1,4-dioxane;pyrene?
The InChIKey is XFUXBFWTCIIJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10.C4H8O2/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-2-6-4-3-5-1/h1-10H;1-4H2.
What are the key properties of 1,4-dioxane;pyrene?
1,4-dioxane;pyrene has a molecular weight of 290.36 g/mol, XLogP of 4.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane;pyrene is sourced from PubChem (CID 88726841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).