3-butyl-6-ethoxy-3-methoxycyclohexene

C13H24O2 — CID 45094282

IUPAC3-butyl-6-ethoxy-3-methoxycyclohexene
SMILESCCCCC1(OC)C=CC(OCC)CC1
InChIInChI=1S/C13H24O2/c1-4-6-9-13(14-3)10-7-12(8-11-13)15-5-2/h7,10,12H,4-6,8-9,11H2,1-3H3
InChIKeyZWDAPOFSNYXIOC-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.32
Rot. Bonds6

About 3-butyl-6-ethoxy-3-methoxycyclohexene

3-butyl-6-ethoxy-3-methoxycyclohexene (PubChem CID 45094282) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 3-butyl-6-ethoxy-3-methoxycyclohexene.

Molecular Properties

Compound Name3-butyl-6-ethoxy-3-methoxycyclohexene
PubChem CID45094282
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name3-butyl-6-ethoxy-3-methoxycyclohexene
SMILESCCCCC1(OC)C=CC(OCC)CC1
InChIInChI=1S/C13H24O2/c1-4-6-9-13(14-3)10-7-12(8-11-13)15-5-2/h7,10,12H,4-6,8-9,11H2,1-3H3
InChIKeyZWDAPOFSNYXIOC-UHFFFAOYSA-N
XLogP3.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-ethoxy-3-methoxycyclohexene?
The IUPAC name of 3-butyl-6-ethoxy-3-methoxycyclohexene (CID 45094282) is 3-butyl-6-ethoxy-3-methoxycyclohexene.
What is the SMILES notation for 3-butyl-6-ethoxy-3-methoxycyclohexene?
The canonical SMILES for 3-butyl-6-ethoxy-3-methoxycyclohexene is CCCCC1(OC)C=CC(OCC)CC1.
What is the InChIKey of 3-butyl-6-ethoxy-3-methoxycyclohexene?
The InChIKey is ZWDAPOFSNYXIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-4-6-9-13(14-3)10-7-12(8-11-13)15-5-2/h7,10,12H,4-6,8-9,11H2,1-3H3.
What are the key properties of 3-butyl-6-ethoxy-3-methoxycyclohexene?
3-butyl-6-ethoxy-3-methoxycyclohexene has a molecular weight of 212.33 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-ethoxy-3-methoxycyclohexene is sourced from PubChem (CID 45094282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).