3,3-diethoxy-1,5,5-trimethylcyclohexene

C13H24O2 — CID 23064934

IUPAC3,3-diethoxy-1,5,5-trimethylcyclohexene
SMILESCCOC1(OCC)C=C(C)CC(C)(C)C1
InChIInChI=1S/C13H24O2/c1-6-14-13(15-7-2)9-11(3)8-12(4,5)10-13/h9H,6-8,10H2,1-5H3
InChIKeyDRXCZYGMUMDZKW-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.52
Rot. Bonds4

About 3,3-diethoxy-1,5,5-trimethylcyclohexene

3,3-diethoxy-1,5,5-trimethylcyclohexene (PubChem CID 23064934) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 3,3-diethoxy-1,5,5-trimethylcyclohexene.

Molecular Properties

Compound Name3,3-diethoxy-1,5,5-trimethylcyclohexene
PubChem CID23064934
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name3,3-diethoxy-1,5,5-trimethylcyclohexene
SMILESCCOC1(OCC)C=C(C)CC(C)(C)C1
InChIInChI=1S/C13H24O2/c1-6-14-13(15-7-2)9-11(3)8-12(4,5)10-13/h9H,6-8,10H2,1-5H3
InChIKeyDRXCZYGMUMDZKW-UHFFFAOYSA-N
XLogP3.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.52
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 3,3-diethoxy-1,5,5-trimethylcyclohexene?
The IUPAC name of 3,3-diethoxy-1,5,5-trimethylcyclohexene (CID 23064934) is 3,3-diethoxy-1,5,5-trimethylcyclohexene.
What is the SMILES notation for 3,3-diethoxy-1,5,5-trimethylcyclohexene?
The canonical SMILES for 3,3-diethoxy-1,5,5-trimethylcyclohexene is CCOC1(OCC)C=C(C)CC(C)(C)C1.
What is the InChIKey of 3,3-diethoxy-1,5,5-trimethylcyclohexene?
The InChIKey is DRXCZYGMUMDZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-6-14-13(15-7-2)9-11(3)8-12(4,5)10-13/h9H,6-8,10H2,1-5H3.
What are the key properties of 3,3-diethoxy-1,5,5-trimethylcyclohexene?
3,3-diethoxy-1,5,5-trimethylcyclohexene has a molecular weight of 212.33 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxy-1,5,5-trimethylcyclohexene is sourced from PubChem (CID 23064934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).