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

C12H22O2 — CID 176604031

IUPAC2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]oxepane
SMILESC/C=C/OCCC1(C)CCCCCO1
InChIInChI=1S/C12H22O2/c1-3-9-13-11-8-12(2)7-5-4-6-10-14-12/h3,9H,4-8,10-11H2,1-2H3/b9-3+
InChIKeyYKCCODCNIIOWMJ-YCRREMRBSA-N
MW198.31 g/mol
LogP3.28
Rot. Bonds4

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

2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]oxepane (PubChem CID 176604031) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]oxepane.

Molecular Properties

Compound Name2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]oxepane
PubChem CID176604031
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]oxepane
SMILESC/C=C/OCCC1(C)CCCCCO1
InChIInChI=1S/C12H22O2/c1-3-9-13-11-8-12(2)7-5-4-6-10-14-12/h3,9H,4-8,10-11H2,1-2H3/b9-3+
InChIKeyYKCCODCNIIOWMJ-YCRREMRBSA-N
XLogP3.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.28
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

9-(2-Ethoxypropan-2-yl)-1-prop-1-enoxyheptadecane
CID 151757879
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]oxocane
CID 176602975
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]oxepane
CID 176603088
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]oxocane
CID 176603091
2-(2-Ethenoxyethyl)-2-methyloxepane
CID 176603179
4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]oxepane
CID 176603298
2-Ethyl-2-(2-methylprop-1-enoxymethyl)oxepane
CID 176603539
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]oxepane
CID 176604209
2-(Ethenoxymethyl)-2-ethyloxepane
CID 176604401
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]oxane
CID 176604612
3-[1-[(E)-prop-1-enoxy]ethyl]oxepane
CID 176605034
2-methyl-2-[[(E)-prop-1-enoxy]methyl]oxepane
CID 176605405

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]oxepane?
The IUPAC name of 2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]oxepane (CID 176604031) is 2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]oxepane.
What is the SMILES notation for 2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]oxepane?
The canonical SMILES for 2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]oxepane is C/C=C/OCCC1(C)CCCCCO1.
What is the InChIKey of 2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]oxepane?
The InChIKey is YKCCODCNIIOWMJ-YCRREMRBSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-9-13-11-8-12(2)7-5-4-6-10-14-12/h3,9H,4-8,10-11H2,1-2H3/b9-3+.
What are the key properties of 2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]oxepane?
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]oxepane has a molecular weight of 198.31 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]oxepane is sourced from PubChem (CID 176604031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).