ethyl 2-methylidene-3-phenoxyhexanoate

C15H20O3 — CID 15482668

IUPACethyl 2-methylidene-3-phenoxyhexanoate
SMILESC=C(C(=O)OCC)C(CCC)Oc1ccccc1
InChIInChI=1S/C15H20O3/c1-4-9-14(12(3)15(16)17-5-2)18-13-10-7-6-8-11-13/h6-8,10-11,14H,3-5,9H2,1-2H3
InChIKeyFMZIYHHRCDARFZ-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.35
Rot. Bonds7

About ethyl 2-methylidene-3-phenoxyhexanoate

ethyl 2-methylidene-3-phenoxyhexanoate (PubChem CID 15482668) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is ethyl 2-methylidene-3-phenoxyhexanoate.

Molecular Properties

Compound Nameethyl 2-methylidene-3-phenoxyhexanoate
PubChem CID15482668
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Nameethyl 2-methylidene-3-phenoxyhexanoate
SMILESC=C(C(=O)OCC)C(CCC)Oc1ccccc1
InChIInChI=1S/C15H20O3/c1-4-9-14(12(3)15(16)17-5-2)18-13-10-7-6-8-11-13/h6-8,10-11,14H,3-5,9H2,1-2H3
InChIKeyFMZIYHHRCDARFZ-UHFFFAOYSA-N
XLogP3.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(2R)-2-phenoxyhexanoic acid
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidene-3-phenoxyhexanoate?
The IUPAC name of ethyl 2-methylidene-3-phenoxyhexanoate (CID 15482668) is ethyl 2-methylidene-3-phenoxyhexanoate.
What is the SMILES notation for ethyl 2-methylidene-3-phenoxyhexanoate?
The canonical SMILES for ethyl 2-methylidene-3-phenoxyhexanoate is C=C(C(=O)OCC)C(CCC)Oc1ccccc1.
What is the InChIKey of ethyl 2-methylidene-3-phenoxyhexanoate?
The InChIKey is FMZIYHHRCDARFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-4-9-14(12(3)15(16)17-5-2)18-13-10-7-6-8-11-13/h6-8,10-11,14H,3-5,9H2,1-2H3.
What are the key properties of ethyl 2-methylidene-3-phenoxyhexanoate?
ethyl 2-methylidene-3-phenoxyhexanoate has a molecular weight of 248.32 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-3-phenoxyhexanoate is sourced from PubChem (CID 15482668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).