4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxane

C13H24O2 — CID 176603191

IUPAC4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxane
SMILESC/C=C/OCCCC1(CC)CCOCC1
InChIInChI=1S/C13H24O2/c1-3-9-14-10-5-6-13(4-2)7-11-15-12-8-13/h3,9H,4-8,10-12H2,1-2H3/b9-3+
InChIKeyDEFRELJIOFKNFM-YCRREMRBSA-N
MW212.33 g/mol
LogP3.52
Rot. Bonds6

About 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxane

4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxane (PubChem CID 176603191) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxane.

Molecular Properties

Compound Name4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxane
PubChem CID176603191
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxane
SMILESC/C=C/OCCCC1(CC)CCOCC1
InChIInChI=1S/C13H24O2/c1-3-9-14-10-5-6-13(4-2)7-11-15-12-8-13/h3,9H,4-8,10-12H2,1-2H3/b9-3+
InChIKeyDEFRELJIOFKNFM-YCRREMRBSA-N
XLogP3.52
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 ≤ 53.52
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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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxane?
The IUPAC name of 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxane (CID 176603191) is 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxane.
What is the SMILES notation for 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxane?
The canonical SMILES for 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxane is C/C=C/OCCCC1(CC)CCOCC1.
What is the InChIKey of 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxane?
The InChIKey is DEFRELJIOFKNFM-YCRREMRBSA-N. The full InChI is InChI=1S/C13H24O2/c1-3-9-14-10-5-6-13(4-2)7-11-15-12-8-13/h3,9H,4-8,10-12H2,1-2H3/b9-3+.
What are the key properties of 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxane?
4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxane has a molecular weight of 212.33 g/mol, XLogP of 3.52, 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-[(E)-prop-1-enoxy]propyl]oxane is sourced from PubChem (CID 176603191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).