2-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnon-6-enoxy]oxane

C20H36O3 — CID 54461323

IUPAC2-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnon-6-enoxy]oxane
SMILESCC(=CCCC(C)CCOC1CCCCO1)CCC1OC1(C)C
InChIInChI=1S/C20H36O3/c1-16(11-12-18-20(3,4)23-18)8-7-9-17(2)13-15-22-19-10-5-6-14-21-19/h8,17-19H,5-7,9-15H2,1-4H3
InChIKeyXBUZNYQJVLQYFP-UHFFFAOYSA-N
MW324.51 g/mol
LogP5.24
Rot. Bonds10

About 2-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnon-6-enoxy]oxane

2-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnon-6-enoxy]oxane (PubChem CID 54461323) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is 2-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnon-6-enoxy]oxane.

Molecular Properties

Compound Name2-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnon-6-enoxy]oxane
PubChem CID54461323
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name2-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnon-6-enoxy]oxane
SMILESCC(=CCCC(C)CCOC1CCCCO1)CCC1OC1(C)C
InChIInChI=1S/C20H36O3/c1-16(11-12-18-20(3,4)23-18)8-7-9-17(2)13-15-22-19-10-5-6-14-21-19/h8,17-19H,5-7,9-15H2,1-4H3
InChIKeyXBUZNYQJVLQYFP-UHFFFAOYSA-N
XLogP5.24
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnon-6-enoxy]oxane?
The IUPAC name of 2-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnon-6-enoxy]oxane (CID 54461323) is 2-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnon-6-enoxy]oxane.
What is the SMILES notation for 2-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnon-6-enoxy]oxane?
The canonical SMILES for 2-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnon-6-enoxy]oxane is CC(=CCCC(C)CCOC1CCCCO1)CCC1OC1(C)C.
What is the InChIKey of 2-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnon-6-enoxy]oxane?
The InChIKey is XBUZNYQJVLQYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O3/c1-16(11-12-18-20(3,4)23-18)8-7-9-17(2)13-15-22-19-10-5-6-14-21-19/h8,17-19H,5-7,9-15H2,1-4H3.
What are the key properties of 2-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnon-6-enoxy]oxane?
2-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnon-6-enoxy]oxane has a molecular weight of 324.51 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnon-6-enoxy]oxane is sourced from PubChem (CID 54461323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).