3-[1-[(E)-prop-1-enoxy]ethyl]oxepane

C11H20O2 — CID 176605034

IUPAC3-[1-[(E)-prop-1-enoxy]ethyl]oxepane
SMILESC/C=C/OC(C)C1CCCCOC1
InChIInChI=1S/C11H20O2/c1-3-7-13-10(2)11-6-4-5-8-12-9-11/h3,7,10-11H,4-6,8-9H2,1-2H3/b7-3+
InChIKeyPUSIDLAWYHOBPK-XVNBXDOJSA-N
MW184.28 g/mol
LogP2.74
Rot. Bonds3

About 3-[1-[(E)-prop-1-enoxy]ethyl]oxepane

3-[1-[(E)-prop-1-enoxy]ethyl]oxepane (PubChem CID 176605034) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 3-[1-[(E)-prop-1-enoxy]ethyl]oxepane.

Molecular Properties

Compound Name3-[1-[(E)-prop-1-enoxy]ethyl]oxepane
PubChem CID176605034
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name3-[1-[(E)-prop-1-enoxy]ethyl]oxepane
SMILESC/C=C/OC(C)C1CCCCOC1
InChIInChI=1S/C11H20O2/c1-3-7-13-10(2)11-6-4-5-8-12-9-11/h3,7,10-11H,4-6,8-9H2,1-2H3/b7-3+
InChIKeyPUSIDLAWYHOBPK-XVNBXDOJSA-N
XLogP2.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.74
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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Related Compounds

2-(Prop-1-enoxymethyl)-7-oxabicyclo[4.1.0]heptane
CID 152346556
3-(1-Ethenoxyethyl)oxepane
CID 176603260
4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxepane
CID 176603298
3-[1-(2-Methylprop-1-enoxy)ethyl]oxepane
CID 176603555
3-[3-[(E)-prop-1-enoxy]propyl]oxepane
CID 176603759
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]oxepane
CID 176604031
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]oxane
CID 176604612
3-[2-(2-Methylprop-1-enoxy)ethyl]oxepane
CID 176604637
3-[2-[(E)-prop-1-enoxy]ethyl]oxepane
CID 176605273

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(E)-prop-1-enoxy]ethyl]oxepane?
The IUPAC name of 3-[1-[(E)-prop-1-enoxy]ethyl]oxepane (CID 176605034) is 3-[1-[(E)-prop-1-enoxy]ethyl]oxepane.
What is the SMILES notation for 3-[1-[(E)-prop-1-enoxy]ethyl]oxepane?
The canonical SMILES for 3-[1-[(E)-prop-1-enoxy]ethyl]oxepane is C/C=C/OC(C)C1CCCCOC1.
What is the InChIKey of 3-[1-[(E)-prop-1-enoxy]ethyl]oxepane?
The InChIKey is PUSIDLAWYHOBPK-XVNBXDOJSA-N. The full InChI is InChI=1S/C11H20O2/c1-3-7-13-10(2)11-6-4-5-8-12-9-11/h3,7,10-11H,4-6,8-9H2,1-2H3/b7-3+.
What are the key properties of 3-[1-[(E)-prop-1-enoxy]ethyl]oxepane?
3-[1-[(E)-prop-1-enoxy]ethyl]oxepane has a molecular weight of 184.28 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(E)-prop-1-enoxy]ethyl]oxepane is sourced from PubChem (CID 176605034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).