2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]oxocane

C15H28O2 — CID 176603091

IUPAC2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]oxocane
SMILESC/C=C/OCCCC1(CC)CCCCCCO1
InChIInChI=1S/C15H28O2/c1-3-12-16-13-9-11-15(4-2)10-7-5-6-8-14-17-15/h3,12H,4-11,13-14H2,1-2H3/b12-3+
InChIKeyQFEQUOINKXTFCF-KGVSQERTSA-N
MW240.39 g/mol
LogP4.45
Rot. Bonds6

About 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]oxocane

2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]oxocane (PubChem CID 176603091) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]oxocane.

Molecular Properties

Compound Name2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]oxocane
PubChem CID176603091
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]oxocane
SMILESC/C=C/OCCCC1(CC)CCCCCCO1
InChIInChI=1S/C15H28O2/c1-3-12-16-13-9-11-15(4-2)10-7-5-6-8-14-17-15/h3,12H,4-11,13-14H2,1-2H3/b12-3+
InChIKeyQFEQUOINKXTFCF-KGVSQERTSA-N
XLogP4.45
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 ≤ 54.45
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 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]oxocane?
The IUPAC name of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]oxocane (CID 176603091) is 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]oxocane.
What is the SMILES notation for 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]oxocane?
The canonical SMILES for 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]oxocane is C/C=C/OCCCC1(CC)CCCCCCO1.
What is the InChIKey of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]oxocane?
The InChIKey is QFEQUOINKXTFCF-KGVSQERTSA-N. The full InChI is InChI=1S/C15H28O2/c1-3-12-16-13-9-11-15(4-2)10-7-5-6-8-14-17-15/h3,12H,4-11,13-14H2,1-2H3/b12-3+.
What are the key properties of 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]oxocane?
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]oxocane has a molecular weight of 240.39 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]oxocane is sourced from PubChem (CID 176603091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).