4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]oxepane

C15H28O2 — CID 176604006

IUPAC4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]oxepane
SMILESCCC1(CCCOC=C(C)C)CCCOCC1
InChIInChI=1S/C15H28O2/c1-4-15(7-5-10-16-12-9-15)8-6-11-17-13-14(2)3/h13H,4-12H2,1-3H3
InChIKeyMNOMWYJVCGSHST-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.30
Rot. Bonds6

About 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]oxepane

4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]oxepane (PubChem CID 176604006) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]oxepane.

Molecular Properties

Compound Name4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]oxepane
PubChem CID176604006
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]oxepane
SMILESCCC1(CCCOC=C(C)C)CCCOCC1
InChIInChI=1S/C15H28O2/c1-4-15(7-5-10-16-12-9-15)8-6-11-17-13-14(2)3/h13H,4-12H2,1-3H3
InChIKeyMNOMWYJVCGSHST-UHFFFAOYSA-N
XLogP4.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.30
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

4-[3-(Cyclopentylidenemethoxy)propyl]-4-ethyloxepane
CID 176603108
4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxepane
CID 176603298
3-Ethyl-3-[3-(2-methylprop-1-enoxy)propyl]oxane
CID 176603783
3-[2-(2-Methylprop-1-enoxy)ethyl]oxepane
CID 176604637
4-Ethyl-4-[3-(2-methylprop-1-enoxy)propyl]oxane
CID 176604638
3-Methyl-3-(2-methylprop-1-enoxymethyl)oxepane
CID 176604834

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]oxepane?
The IUPAC name of 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]oxepane (CID 176604006) is 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]oxepane.
What is the SMILES notation for 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]oxepane?
The canonical SMILES for 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]oxepane is CCC1(CCCOC=C(C)C)CCCOCC1.
What is the InChIKey of 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]oxepane?
The InChIKey is MNOMWYJVCGSHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-4-15(7-5-10-16-12-9-15)8-6-11-17-13-14(2)3/h13H,4-12H2,1-3H3.
What are the key properties of 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]oxepane?
4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]oxepane has a molecular weight of 240.39 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]oxepane is sourced from PubChem (CID 176604006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).