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

C13H24O2 — CID 176602975

IUPAC2-ethyl-2-[[(E)-prop-1-enoxy]methyl]oxocane
SMILESC/C=C/OCC1(CC)CCCCCCO1
InChIInChI=1S/C13H24O2/c1-3-10-14-12-13(4-2)9-7-5-6-8-11-15-13/h3,10H,4-9,11-12H2,1-2H3/b10-3+
InChIKeyBOZSJKWLYNOYHH-XCVCLJGOSA-N
MW212.33 g/mol
LogP3.67
Rot. Bonds4

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

2-ethyl-2-[[(E)-prop-1-enoxy]methyl]oxocane (PubChem CID 176602975) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 2-ethyl-2-[[(E)-prop-1-enoxy]methyl]oxocane.

Molecular Properties

Compound Name2-ethyl-2-[[(E)-prop-1-enoxy]methyl]oxocane
PubChem CID176602975
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name2-ethyl-2-[[(E)-prop-1-enoxy]methyl]oxocane
SMILESC/C=C/OCC1(CC)CCCCCCO1
InChIInChI=1S/C13H24O2/c1-3-10-14-12-13(4-2)9-7-5-6-8-11-15-13/h3,10H,4-9,11-12H2,1-2H3/b10-3+
InChIKeyBOZSJKWLYNOYHH-XCVCLJGOSA-N
XLogP3.67
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 ≤ 53.67
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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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(E)-prop-1-enoxy]methyl]oxocane?
The IUPAC name of 2-ethyl-2-[[(E)-prop-1-enoxy]methyl]oxocane (CID 176602975) is 2-ethyl-2-[[(E)-prop-1-enoxy]methyl]oxocane.
What is the SMILES notation for 2-ethyl-2-[[(E)-prop-1-enoxy]methyl]oxocane?
The canonical SMILES for 2-ethyl-2-[[(E)-prop-1-enoxy]methyl]oxocane is C/C=C/OCC1(CC)CCCCCCO1.
What is the InChIKey of 2-ethyl-2-[[(E)-prop-1-enoxy]methyl]oxocane?
The InChIKey is BOZSJKWLYNOYHH-XCVCLJGOSA-N. The full InChI is InChI=1S/C13H24O2/c1-3-10-14-12-13(4-2)9-7-5-6-8-11-15-13/h3,10H,4-9,11-12H2,1-2H3/b10-3+.
What are the key properties of 2-ethyl-2-[[(E)-prop-1-enoxy]methyl]oxocane?
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]oxocane has a molecular weight of 212.33 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(E)-prop-1-enoxy]methyl]oxocane is sourced from PubChem (CID 176602975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).