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

C9H16O2 — CID 176605000

IUPAC3-[(E)-prop-1-enoxy]oxepane
SMILESC/C=C/OC1CCCCOC1
InChIInChI=1S/C9H16O2/c1-2-6-11-9-5-3-4-7-10-8-9/h2,6,9H,3-5,7-8H2,1H3/b6-2+
InChIKeyIVSZKTCBCWFGQU-QHHAFSJGSA-N
MW156.23 g/mol
LogP2.11
Rot. Bonds2

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

3-[(E)-prop-1-enoxy]oxepane (PubChem CID 176605000) has the molecular formula C9H16O2 and a molecular weight of 156.23 g/mol. Its IUPAC name is 3-[(E)-prop-1-enoxy]oxepane.

Molecular Properties

Compound Name3-[(E)-prop-1-enoxy]oxepane
PubChem CID176605000
Molecular FormulaC9H16O2
Molecular Weight156.23 g/mol
Exact Mass156.12
IUPAC Name3-[(E)-prop-1-enoxy]oxepane
SMILESC/C=C/OC1CCCCOC1
InChIInChI=1S/C9H16O2/c1-2-6-11-9-5-3-4-7-10-8-9/h2,6,9H,3-5,7-8H2,1H3/b6-2+
InChIKeyIVSZKTCBCWFGQU-QHHAFSJGSA-N
XLogP2.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 52.11
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

3-(2-Methylprop-1-enoxy)oxepane
CID 176604228
2-[1-[(E)-prop-1-enoxy]ethyl]oxolane
CID 176604239
3-Ethenoxyoxepane
CID 176604833
2-[[(E)-prop-1-enoxy]methyl]oxepane
CID 176605179

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-prop-1-enoxy]oxepane?
The IUPAC name of 3-[(E)-prop-1-enoxy]oxepane (CID 176605000) is 3-[(E)-prop-1-enoxy]oxepane.
What is the SMILES notation for 3-[(E)-prop-1-enoxy]oxepane?
The canonical SMILES for 3-[(E)-prop-1-enoxy]oxepane is C/C=C/OC1CCCCOC1.
What is the InChIKey of 3-[(E)-prop-1-enoxy]oxepane?
The InChIKey is IVSZKTCBCWFGQU-QHHAFSJGSA-N. The full InChI is InChI=1S/C9H16O2/c1-2-6-11-9-5-3-4-7-10-8-9/h2,6,9H,3-5,7-8H2,1H3/b6-2+.
What are the key properties of 3-[(E)-prop-1-enoxy]oxepane?
3-[(E)-prop-1-enoxy]oxepane has a molecular weight of 156.23 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-prop-1-enoxy]oxepane is sourced from PubChem (CID 176605000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).