1-ethoxy-3-(prop-2-enoxymethyl)cyclohexane

C12H22O2 — CID 155668399

IUPAC1-ethoxy-3-(prop-2-enoxymethyl)cyclohexane
SMILESC=CCOCC1CCCC(OCC)C1
InChIInChI=1S/C12H22O2/c1-3-8-13-10-11-6-5-7-12(9-11)14-4-2/h3,11-12H,1,4-10H2,2H3
InChIKeyJVLJMMWFDDKFEU-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.78
Rot. Bonds6

About 1-ethoxy-3-(prop-2-enoxymethyl)cyclohexane

1-ethoxy-3-(prop-2-enoxymethyl)cyclohexane (PubChem CID 155668399) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-ethoxy-3-(prop-2-enoxymethyl)cyclohexane.

Molecular Properties

Compound Name1-ethoxy-3-(prop-2-enoxymethyl)cyclohexane
PubChem CID155668399
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name1-ethoxy-3-(prop-2-enoxymethyl)cyclohexane
SMILESC=CCOCC1CCCC(OCC)C1
InChIInChI=1S/C12H22O2/c1-3-8-13-10-11-6-5-7-12(9-11)14-4-2/h3,11-12H,1,4-10H2,2H3
InChIKeyJVLJMMWFDDKFEU-UHFFFAOYSA-N
XLogP2.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-3-(prop-2-enoxymethyl)cyclohexane?
The IUPAC name of 1-ethoxy-3-(prop-2-enoxymethyl)cyclohexane (CID 155668399) is 1-ethoxy-3-(prop-2-enoxymethyl)cyclohexane.
What is the SMILES notation for 1-ethoxy-3-(prop-2-enoxymethyl)cyclohexane?
The canonical SMILES for 1-ethoxy-3-(prop-2-enoxymethyl)cyclohexane is C=CCOCC1CCCC(OCC)C1.
What is the InChIKey of 1-ethoxy-3-(prop-2-enoxymethyl)cyclohexane?
The InChIKey is JVLJMMWFDDKFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-8-13-10-11-6-5-7-12(9-11)14-4-2/h3,11-12H,1,4-10H2,2H3.
What are the key properties of 1-ethoxy-3-(prop-2-enoxymethyl)cyclohexane?
1-ethoxy-3-(prop-2-enoxymethyl)cyclohexane has a molecular weight of 198.31 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3-(prop-2-enoxymethyl)cyclohexane is sourced from PubChem (CID 155668399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).