1-(ethenoxymethyl)-4-ethoxy-3-methylcyclohexene

C12H20O2 — CID 102248118

IUPAC1-(ethenoxymethyl)-4-ethoxy-3-methylcyclohexene
SMILESC=COCC1=CC(C)C(OCC)CC1
InChIInChI=1S/C12H20O2/c1-4-13-9-11-6-7-12(14-5-2)10(3)8-11/h4,8,10,12H,1,5-7,9H2,2-3H3
InChIKeyDKOWLFOMVAMYHZ-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.91
Rot. Bonds5

About 1-(ethenoxymethyl)-4-ethoxy-3-methylcyclohexene

1-(ethenoxymethyl)-4-ethoxy-3-methylcyclohexene (PubChem CID 102248118) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-(ethenoxymethyl)-4-ethoxy-3-methylcyclohexene.

Molecular Properties

Compound Name1-(ethenoxymethyl)-4-ethoxy-3-methylcyclohexene
PubChem CID102248118
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-(ethenoxymethyl)-4-ethoxy-3-methylcyclohexene
SMILESC=COCC1=CC(C)C(OCC)CC1
InChIInChI=1S/C12H20O2/c1-4-13-9-11-6-7-12(14-5-2)10(3)8-11/h4,8,10,12H,1,5-7,9H2,2-3H3
InChIKeyDKOWLFOMVAMYHZ-UHFFFAOYSA-N
XLogP2.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(ethenoxymethyl)-4-ethoxy-3-methylcyclohexene?
The IUPAC name of 1-(ethenoxymethyl)-4-ethoxy-3-methylcyclohexene (CID 102248118) is 1-(ethenoxymethyl)-4-ethoxy-3-methylcyclohexene.
What is the SMILES notation for 1-(ethenoxymethyl)-4-ethoxy-3-methylcyclohexene?
The canonical SMILES for 1-(ethenoxymethyl)-4-ethoxy-3-methylcyclohexene is C=COCC1=CC(C)C(OCC)CC1.
What is the InChIKey of 1-(ethenoxymethyl)-4-ethoxy-3-methylcyclohexene?
The InChIKey is DKOWLFOMVAMYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-13-9-11-6-7-12(14-5-2)10(3)8-11/h4,8,10,12H,1,5-7,9H2,2-3H3.
What are the key properties of 1-(ethenoxymethyl)-4-ethoxy-3-methylcyclohexene?
1-(ethenoxymethyl)-4-ethoxy-3-methylcyclohexene has a molecular weight of 196.29 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethenoxymethyl)-4-ethoxy-3-methylcyclohexene is sourced from PubChem (CID 102248118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).