4-ethyl-4-methoxycyclohexene

C9H16O — CID 86182451

IUPAC4-ethyl-4-methoxycyclohexene
SMILESCCC1(OC)CC=CCC1
InChIInChI=1S/C9H16O/c1-3-9(10-2)7-5-4-6-8-9/h4-5H,3,6-8H2,1-2H3
InChIKeyPYFRACOMGZAYBN-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.52
Rot. Bonds2

About 4-ethyl-4-methoxycyclohexene

4-ethyl-4-methoxycyclohexene (PubChem CID 86182451) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 4-ethyl-4-methoxycyclohexene.

Molecular Properties

Compound Name4-ethyl-4-methoxycyclohexene
PubChem CID86182451
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name4-ethyl-4-methoxycyclohexene
SMILESCCC1(OC)CC=CCC1
InChIInChI=1S/C9H16O/c1-3-9(10-2)7-5-4-6-8-9/h4-5H,3,6-8H2,1-2H3
InChIKeyPYFRACOMGZAYBN-UHFFFAOYSA-N
XLogP2.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-ethyl-4-methoxycyclohexene?
The IUPAC name of 4-ethyl-4-methoxycyclohexene (CID 86182451) is 4-ethyl-4-methoxycyclohexene.
What is the SMILES notation for 4-ethyl-4-methoxycyclohexene?
The canonical SMILES for 4-ethyl-4-methoxycyclohexene is CCC1(OC)CC=CCC1.
What is the InChIKey of 4-ethyl-4-methoxycyclohexene?
The InChIKey is PYFRACOMGZAYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-3-9(10-2)7-5-4-6-8-9/h4-5H,3,6-8H2,1-2H3.
What are the key properties of 4-ethyl-4-methoxycyclohexene?
4-ethyl-4-methoxycyclohexene has a molecular weight of 140.23 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-methoxycyclohexene is sourced from PubChem (CID 86182451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).