3-[2-(2-methylprop-1-enoxy)ethyl]oxocane

C13H24O2 — CID 176604005

IUPAC3-[2-(2-methylprop-1-enoxy)ethyl]oxocane
SMILESCC(C)=COCCC1CCCCCOC1
InChIInChI=1S/C13H24O2/c1-12(2)10-15-9-7-13-6-4-3-5-8-14-11-13/h10,13H,3-9,11H2,1-2H3
InChIKeySLWDMGVACBSVDC-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.52
Rot. Bonds4

About 3-[2-(2-methylprop-1-enoxy)ethyl]oxocane

3-[2-(2-methylprop-1-enoxy)ethyl]oxocane (PubChem CID 176604005) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 3-[2-(2-methylprop-1-enoxy)ethyl]oxocane.

Molecular Properties

Compound Name3-[2-(2-methylprop-1-enoxy)ethyl]oxocane
PubChem CID176604005
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name3-[2-(2-methylprop-1-enoxy)ethyl]oxocane
SMILESCC(C)=COCCC1CCCCCOC1
InChIInChI=1S/C13H24O2/c1-12(2)10-15-9-7-13-6-4-3-5-8-14-11-13/h10,13H,3-9,11H2,1-2H3
InChIKeySLWDMGVACBSVDC-UHFFFAOYSA-N
XLogP3.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]oxocane
CID 176603091
2-Ethyl-2-(2-methylprop-1-enoxymethyl)oxocane
CID 176603287
2-Methyl-2-(2-methylprop-1-enoxymethyl)oxocane
CID 176603429
3-Methyl-3-[2-(2-methylprop-1-enoxy)ethyl]oxocane
CID 176603560
4-[1-(2-Methylprop-1-enoxy)ethyl]oxocane
CID 176603572
3-[2-[(E)-prop-1-enoxy]ethyl]oxocane
CID 176603898
3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]oxocane
CID 176603938
3-[2-(Cyclohexylidenemethoxy)ethyl]oxocane
CID 176604471
3-(2-Ethenoxyethyl)oxocane
CID 176604588
3-[2-(Cyclopentylidenemethoxy)ethyl]oxocane
CID 176604857
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]oxocane
CID 176605253

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylprop-1-enoxy)ethyl]oxocane?
The IUPAC name of 3-[2-(2-methylprop-1-enoxy)ethyl]oxocane (CID 176604005) is 3-[2-(2-methylprop-1-enoxy)ethyl]oxocane.
What is the SMILES notation for 3-[2-(2-methylprop-1-enoxy)ethyl]oxocane?
The canonical SMILES for 3-[2-(2-methylprop-1-enoxy)ethyl]oxocane is CC(C)=COCCC1CCCCCOC1.
What is the InChIKey of 3-[2-(2-methylprop-1-enoxy)ethyl]oxocane?
The InChIKey is SLWDMGVACBSVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-12(2)10-15-9-7-13-6-4-3-5-8-14-11-13/h10,13H,3-9,11H2,1-2H3.
What are the key properties of 3-[2-(2-methylprop-1-enoxy)ethyl]oxocane?
3-[2-(2-methylprop-1-enoxy)ethyl]oxocane has a molecular weight of 212.33 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylprop-1-enoxy)ethyl]oxocane is sourced from PubChem (CID 176604005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).