ethyl 2-methylidene-8-(oxan-2-yloxy)octanoate

C16H28O4 — CID 10869837

IUPACethyl 2-methylidene-8-(oxan-2-yloxy)octanoate
SMILESC=C(CCCCCCOC1CCCCO1)C(=O)OCC
InChIInChI=1S/C16H28O4/c1-3-18-16(17)14(2)10-6-4-5-8-12-19-15-11-7-9-13-20-15/h15H,2-13H2,1H3
InChIKeyLLGYKMACADKOAR-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.60
Rot. Bonds10

About ethyl 2-methylidene-8-(oxan-2-yloxy)octanoate

ethyl 2-methylidene-8-(oxan-2-yloxy)octanoate (PubChem CID 10869837) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is ethyl 2-methylidene-8-(oxan-2-yloxy)octanoate.

Molecular Properties

Compound Nameethyl 2-methylidene-8-(oxan-2-yloxy)octanoate
PubChem CID10869837
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Nameethyl 2-methylidene-8-(oxan-2-yloxy)octanoate
SMILESC=C(CCCCCCOC1CCCCO1)C(=O)OCC
InChIInChI=1S/C16H28O4/c1-3-18-16(17)14(2)10-6-4-5-8-12-19-15-11-7-9-13-20-15/h15H,2-13H2,1H3
InChIKeyLLGYKMACADKOAR-UHFFFAOYSA-N
XLogP3.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidene-8-(oxan-2-yloxy)octanoate?
The IUPAC name of ethyl 2-methylidene-8-(oxan-2-yloxy)octanoate (CID 10869837) is ethyl 2-methylidene-8-(oxan-2-yloxy)octanoate.
What is the SMILES notation for ethyl 2-methylidene-8-(oxan-2-yloxy)octanoate?
The canonical SMILES for ethyl 2-methylidene-8-(oxan-2-yloxy)octanoate is C=C(CCCCCCOC1CCCCO1)C(=O)OCC.
What is the InChIKey of ethyl 2-methylidene-8-(oxan-2-yloxy)octanoate?
The InChIKey is LLGYKMACADKOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-3-18-16(17)14(2)10-6-4-5-8-12-19-15-11-7-9-13-20-15/h15H,2-13H2,1H3.
What are the key properties of ethyl 2-methylidene-8-(oxan-2-yloxy)octanoate?
ethyl 2-methylidene-8-(oxan-2-yloxy)octanoate has a molecular weight of 284.40 g/mol, XLogP of 3.60, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-8-(oxan-2-yloxy)octanoate is sourced from PubChem (CID 10869837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).