6-(3,3-diethoxybutyl)-1,5,5-trimethylcyclohexene

C17H32O2 — CID 19780774

IUPAC6-(3,3-diethoxybutyl)-1,5,5-trimethylcyclohexene
SMILESCCOC(C)(CCC1C(C)=CCCC1(C)C)OCC
InChIInChI=1S/C17H32O2/c1-7-18-17(6,19-8-2)13-11-15-14(3)10-9-12-16(15,4)5/h10,15H,7-9,11-13H2,1-6H3
InChIKeyUJJYIMKQMHDXGX-UHFFFAOYSA-N
MW268.44 g/mol
LogP4.94
Rot. Bonds7

About 6-(3,3-diethoxybutyl)-1,5,5-trimethylcyclohexene

6-(3,3-diethoxybutyl)-1,5,5-trimethylcyclohexene (PubChem CID 19780774) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is 6-(3,3-diethoxybutyl)-1,5,5-trimethylcyclohexene.

Molecular Properties

Compound Name6-(3,3-diethoxybutyl)-1,5,5-trimethylcyclohexene
PubChem CID19780774
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name6-(3,3-diethoxybutyl)-1,5,5-trimethylcyclohexene
SMILESCCOC(C)(CCC1C(C)=CCCC1(C)C)OCC
InChIInChI=1S/C17H32O2/c1-7-18-17(6,19-8-2)13-11-15-14(3)10-9-12-16(15,4)5/h10,15H,7-9,11-13H2,1-6H3
InChIKeyUJJYIMKQMHDXGX-UHFFFAOYSA-N
XLogP4.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,3-diethoxybutyl)-1,5,5-trimethylcyclohexene?
The IUPAC name of 6-(3,3-diethoxybutyl)-1,5,5-trimethylcyclohexene (CID 19780774) is 6-(3,3-diethoxybutyl)-1,5,5-trimethylcyclohexene.
What is the SMILES notation for 6-(3,3-diethoxybutyl)-1,5,5-trimethylcyclohexene?
The canonical SMILES for 6-(3,3-diethoxybutyl)-1,5,5-trimethylcyclohexene is CCOC(C)(CCC1C(C)=CCCC1(C)C)OCC.
What is the InChIKey of 6-(3,3-diethoxybutyl)-1,5,5-trimethylcyclohexene?
The InChIKey is UJJYIMKQMHDXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2/c1-7-18-17(6,19-8-2)13-11-15-14(3)10-9-12-16(15,4)5/h10,15H,7-9,11-13H2,1-6H3.
What are the key properties of 6-(3,3-diethoxybutyl)-1,5,5-trimethylcyclohexene?
6-(3,3-diethoxybutyl)-1,5,5-trimethylcyclohexene has a molecular weight of 268.44 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-diethoxybutyl)-1,5,5-trimethylcyclohexene is sourced from PubChem (CID 19780774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).