4,4-bis(ethoxymethyl)-1-methylcyclohexene

C13H24O2 — CID 118685707

IUPAC4,4-bis(ethoxymethyl)-1-methylcyclohexene
SMILESCCOCC1(COCC)CC=C(C)CC1
InChIInChI=1S/C13H24O2/c1-4-14-10-13(11-15-5-2)8-6-12(3)7-9-13/h6H,4-5,7-11H2,1-3H3
InChIKeyJAJFYRKLYWONCP-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.18
Rot. Bonds6

About 4,4-bis(ethoxymethyl)-1-methylcyclohexene

4,4-bis(ethoxymethyl)-1-methylcyclohexene (PubChem CID 118685707) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 4,4-bis(ethoxymethyl)-1-methylcyclohexene.

Molecular Properties

Compound Name4,4-bis(ethoxymethyl)-1-methylcyclohexene
PubChem CID118685707
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name4,4-bis(ethoxymethyl)-1-methylcyclohexene
SMILESCCOCC1(COCC)CC=C(C)CC1
InChIInChI=1S/C13H24O2/c1-4-14-10-13(11-15-5-2)8-6-12(3)7-9-13/h6H,4-5,7-11H2,1-3H3
InChIKeyJAJFYRKLYWONCP-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
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 4,4-bis(ethoxymethyl)-1-methylcyclohexene?
The IUPAC name of 4,4-bis(ethoxymethyl)-1-methylcyclohexene (CID 118685707) is 4,4-bis(ethoxymethyl)-1-methylcyclohexene.
What is the SMILES notation for 4,4-bis(ethoxymethyl)-1-methylcyclohexene?
The canonical SMILES for 4,4-bis(ethoxymethyl)-1-methylcyclohexene is CCOCC1(COCC)CC=C(C)CC1.
What is the InChIKey of 4,4-bis(ethoxymethyl)-1-methylcyclohexene?
The InChIKey is JAJFYRKLYWONCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-4-14-10-13(11-15-5-2)8-6-12(3)7-9-13/h6H,4-5,7-11H2,1-3H3.
What are the key properties of 4,4-bis(ethoxymethyl)-1-methylcyclohexene?
4,4-bis(ethoxymethyl)-1-methylcyclohexene has a molecular weight of 212.33 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(ethoxymethyl)-1-methylcyclohexene is sourced from PubChem (CID 118685707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).