bis(2,7-dimethylnaphthalene);2-ethyloxirane;methane;propane

C32H44O — CID 158649462

IUPACbis(2,7-dimethylnaphthalene);2-ethyloxirane;methane;propane
SMILESC.CCC.CCC1CO1.Cc1ccc2ccc(C)cc2c1.Cc1ccc2ccc(C)cc2c1
InChIInChI=1S/2C12H12.C4H8O.C3H8.CH4/c2*1-9-3-5-11-6-4-10(2)8-12(11)7-9;1-2-4-3-5-4;1-3-2;/h2*3-8H,1-2H3;4H,2-3H2,1H3;3H2,1-2H3;1H4
InChIKeyIBJFXZVWAHEHTP-UHFFFAOYSA-N
MW444.70 g/mol
LogP9.76
Rot. Bonds1

About bis(2,7-dimethylnaphthalene);2-ethyloxirane;methane;propane

bis(2,7-dimethylnaphthalene);2-ethyloxirane;methane;propane (PubChem CID 158649462) has the molecular formula C32H44O and a molecular weight of 444.70 g/mol. Its IUPAC name is bis(2,7-dimethylnaphthalene);2-ethyloxirane;methane;propane.

Molecular Properties

Compound Namebis(2,7-dimethylnaphthalene);2-ethyloxirane;methane;propane
PubChem CID158649462
Molecular FormulaC32H44O
Molecular Weight444.70 g/mol
Exact Mass444.34
IUPAC Namebis(2,7-dimethylnaphthalene);2-ethyloxirane;methane;propane
SMILESC.CCC.CCC1CO1.Cc1ccc2ccc(C)cc2c1.Cc1ccc2ccc(C)cc2c1
InChIInChI=1S/2C12H12.C4H8O.C3H8.CH4/c2*1-9-3-5-11-6-4-10(2)8-12(11)7-9;1-2-4-3-5-4;1-3-2;/h2*3-8H,1-2H3;4H,2-3H2,1H3;3H2,1-2H3;1H4
InChIKeyIBJFXZVWAHEHTP-UHFFFAOYSA-N
XLogP9.76
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,7-dimethylnaphthalene);2-ethyloxirane;methane;propane?
The IUPAC name of bis(2,7-dimethylnaphthalene);2-ethyloxirane;methane;propane (CID 158649462) is bis(2,7-dimethylnaphthalene);2-ethyloxirane;methane;propane.
What is the SMILES notation for bis(2,7-dimethylnaphthalene);2-ethyloxirane;methane;propane?
The canonical SMILES for bis(2,7-dimethylnaphthalene);2-ethyloxirane;methane;propane is C.CCC.CCC1CO1.Cc1ccc2ccc(C)cc2c1.Cc1ccc2ccc(C)cc2c1.
What is the InChIKey of bis(2,7-dimethylnaphthalene);2-ethyloxirane;methane;propane?
The InChIKey is IBJFXZVWAHEHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H12.C4H8O.C3H8.CH4/c2*1-9-3-5-11-6-4-10(2)8-12(11)7-9;1-2-4-3-5-4;1-3-2;/h2*3-8H,1-2H3;4H,2-3H2,1H3;3H2,1-2H3;1H4.
What are the key properties of bis(2,7-dimethylnaphthalene);2-ethyloxirane;methane;propane?
bis(2,7-dimethylnaphthalene);2-ethyloxirane;methane;propane has a molecular weight of 444.70 g/mol, XLogP of 9.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,7-dimethylnaphthalene);2-ethyloxirane;methane;propane is sourced from PubChem (CID 158649462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).