4-[1-(2-methylprop-1-enoxy)ethyl]oxocane

C13H24O2 — CID 176603572

IUPAC4-[1-(2-methylprop-1-enoxy)ethyl]oxocane
SMILESCC(C)=COC(C)C1CCCCOCC1
InChIInChI=1S/C13H24O2/c1-11(2)10-15-12(3)13-6-4-5-8-14-9-7-13/h10,12-13H,4-9H2,1-3H3
InChIKeyIGWSHLKNCKQNRD-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.52
Rot. Bonds3

About 4-[1-(2-methylprop-1-enoxy)ethyl]oxocane

4-[1-(2-methylprop-1-enoxy)ethyl]oxocane (PubChem CID 176603572) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 4-[1-(2-methylprop-1-enoxy)ethyl]oxocane.

Molecular Properties

Compound Name4-[1-(2-methylprop-1-enoxy)ethyl]oxocane
PubChem CID176603572
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name4-[1-(2-methylprop-1-enoxy)ethyl]oxocane
SMILESCC(C)=COC(C)C1CCCCOCC1
InChIInChI=1S/C13H24O2/c1-11(2)10-15-12(3)13-6-4-5-8-14-9-7-13/h10,12-13H,4-9H2,1-3H3
InChIKeyIGWSHLKNCKQNRD-UHFFFAOYSA-N
XLogP3.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-Methylprop-1-enoxy)propyl]oxocane
CID 176603288
3-[1-(2-Methylprop-1-enoxy)ethyl]oxepane
CID 176603555
3-[2-(2-Methylprop-1-enoxy)ethyl]oxocane
CID 176604005
3-[2-(2-Methylprop-1-enoxy)ethyl]oxepane
CID 176604637
4-(1-Ethenoxyethyl)oxocane
CID 176605209
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]oxocane
CID 176605253
4-(1-Ethoxypropa-1,2-dienyl)oxocane
CID 163222819

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methylprop-1-enoxy)ethyl]oxocane?
The IUPAC name of 4-[1-(2-methylprop-1-enoxy)ethyl]oxocane (CID 176603572) is 4-[1-(2-methylprop-1-enoxy)ethyl]oxocane.
What is the SMILES notation for 4-[1-(2-methylprop-1-enoxy)ethyl]oxocane?
The canonical SMILES for 4-[1-(2-methylprop-1-enoxy)ethyl]oxocane is CC(C)=COC(C)C1CCCCOCC1.
What is the InChIKey of 4-[1-(2-methylprop-1-enoxy)ethyl]oxocane?
The InChIKey is IGWSHLKNCKQNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-11(2)10-15-12(3)13-6-4-5-8-14-9-7-13/h10,12-13H,4-9H2,1-3H3.
What are the key properties of 4-[1-(2-methylprop-1-enoxy)ethyl]oxocane?
4-[1-(2-methylprop-1-enoxy)ethyl]oxocane has a molecular weight of 212.33 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methylprop-1-enoxy)ethyl]oxocane is sourced from PubChem (CID 176603572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).