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

C12H22O2 — CID 176603759

IUPAC3-[3-[(E)-prop-1-enoxy]propyl]oxepane
SMILESC/C=C/OCCCC1CCCCOC1
InChIInChI=1S/C12H22O2/c1-2-8-13-10-5-7-12-6-3-4-9-14-11-12/h2,8,12H,3-7,9-11H2,1H3/b8-2+
InChIKeyMHNXDTGWGIUGPI-KRXBUXKQSA-N
MW198.31 g/mol
LogP3.13
Rot. Bonds5

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

3-[3-[(E)-prop-1-enoxy]propyl]oxepane (PubChem CID 176603759) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-[3-[(E)-prop-1-enoxy]propyl]oxepane.

Molecular Properties

Compound Name3-[3-[(E)-prop-1-enoxy]propyl]oxepane
PubChem CID176603759
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3-[3-[(E)-prop-1-enoxy]propyl]oxepane
SMILESC/C=C/OCCCC1CCCCOC1
InChIInChI=1S/C12H22O2/c1-2-8-13-10-5-7-12-6-3-4-9-14-11-12/h2,8,12H,3-7,9-11H2,1H3/b8-2+
InChIKeyMHNXDTGWGIUGPI-KRXBUXKQSA-N
XLogP3.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.13
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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Related Compounds

1,3-Bis(prop-1-enoxymethyl)cycloheptane
CID 89780885
1,4-Bis(prop-1-enoxymethyl)cycloheptane
CID 89780934
1,3-Bis(2-prop-1-enoxyethyl)cycloheptane
CID 89781149
1,3,5-Tris(prop-1-enoxymethyl)cycloheptane
CID 89781447
4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxepane
CID 176603298
3-[3-[(E)-prop-1-enoxy]propyl]oxane
CID 176604178
3-[3-(2-Methylprop-1-enoxy)propyl]oxepane
CID 176604438
3-(3-Ethenoxypropyl)-3-ethyloxepane
CID 176604463
3-[2-(2-Methylprop-1-enoxy)ethyl]oxepane
CID 176604637
3-[1-[(E)-prop-1-enoxy]ethyl]oxepane
CID 176605034
3-[2-[(E)-prop-1-enoxy]ethyl]oxepane
CID 176605273
3-(3-Ethenoxypropyl)oxepane
CID 176605336

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-prop-1-enoxy]propyl]oxepane?
The IUPAC name of 3-[3-[(E)-prop-1-enoxy]propyl]oxepane (CID 176603759) is 3-[3-[(E)-prop-1-enoxy]propyl]oxepane.
What is the SMILES notation for 3-[3-[(E)-prop-1-enoxy]propyl]oxepane?
The canonical SMILES for 3-[3-[(E)-prop-1-enoxy]propyl]oxepane is C/C=C/OCCCC1CCCCOC1.
What is the InChIKey of 3-[3-[(E)-prop-1-enoxy]propyl]oxepane?
The InChIKey is MHNXDTGWGIUGPI-KRXBUXKQSA-N. The full InChI is InChI=1S/C12H22O2/c1-2-8-13-10-5-7-12-6-3-4-9-14-11-12/h2,8,12H,3-7,9-11H2,1H3/b8-2+.
What are the key properties of 3-[3-[(E)-prop-1-enoxy]propyl]oxepane?
3-[3-[(E)-prop-1-enoxy]propyl]oxepane has a molecular weight of 198.31 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-prop-1-enoxy]propyl]oxepane is sourced from PubChem (CID 176603759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).