ethyl 8-(2-methoxyethoxymethoxy)-3-oxo-5-prop-1-en-2-yloctanoate

C17H30O6 — CID 101184047

IUPACethyl 8-(2-methoxyethoxymethoxy)-3-oxo-5-prop-1-en-2-yloctanoate
SMILESC=C(C)C(CCCOCOCCOC)CC(=O)CC(=O)OCC
InChIInChI=1S/C17H30O6/c1-5-23-17(19)12-16(18)11-15(14(2)3)7-6-8-21-13-22-10-9-20-4/h15H,2,5-13H2,1,3-4H3
InChIKeyXLUGUBCMTLGPPV-UHFFFAOYSA-N
MW330.42 g/mol
LogP2.51
Rot. Bonds15

About ethyl 8-(2-methoxyethoxymethoxy)-3-oxo-5-prop-1-en-2-yloctanoate

ethyl 8-(2-methoxyethoxymethoxy)-3-oxo-5-prop-1-en-2-yloctanoate (PubChem CID 101184047) has the molecular formula C17H30O6 and a molecular weight of 330.42 g/mol. Its IUPAC name is ethyl 8-(2-methoxyethoxymethoxy)-3-oxo-5-prop-1-en-2-yloctanoate.

Molecular Properties

Compound Nameethyl 8-(2-methoxyethoxymethoxy)-3-oxo-5-prop-1-en-2-yloctanoate
PubChem CID101184047
Molecular FormulaC17H30O6
Molecular Weight330.42 g/mol
Exact Mass330.20
IUPAC Nameethyl 8-(2-methoxyethoxymethoxy)-3-oxo-5-prop-1-en-2-yloctanoate
SMILESC=C(C)C(CCCOCOCCOC)CC(=O)CC(=O)OCC
InChIInChI=1S/C17H30O6/c1-5-23-17(19)12-16(18)11-15(14(2)3)7-6-8-21-13-22-10-9-20-4/h15H,2,5-13H2,1,3-4H3
InChIKeyXLUGUBCMTLGPPV-UHFFFAOYSA-N
XLogP2.51
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-(2-methoxyethoxymethoxy)-3-oxo-5-prop-1-en-2-yloctanoate?
The IUPAC name of ethyl 8-(2-methoxyethoxymethoxy)-3-oxo-5-prop-1-en-2-yloctanoate (CID 101184047) is ethyl 8-(2-methoxyethoxymethoxy)-3-oxo-5-prop-1-en-2-yloctanoate.
What is the SMILES notation for ethyl 8-(2-methoxyethoxymethoxy)-3-oxo-5-prop-1-en-2-yloctanoate?
The canonical SMILES for ethyl 8-(2-methoxyethoxymethoxy)-3-oxo-5-prop-1-en-2-yloctanoate is C=C(C)C(CCCOCOCCOC)CC(=O)CC(=O)OCC.
What is the InChIKey of ethyl 8-(2-methoxyethoxymethoxy)-3-oxo-5-prop-1-en-2-yloctanoate?
The InChIKey is XLUGUBCMTLGPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O6/c1-5-23-17(19)12-16(18)11-15(14(2)3)7-6-8-21-13-22-10-9-20-4/h15H,2,5-13H2,1,3-4H3.
What are the key properties of ethyl 8-(2-methoxyethoxymethoxy)-3-oxo-5-prop-1-en-2-yloctanoate?
ethyl 8-(2-methoxyethoxymethoxy)-3-oxo-5-prop-1-en-2-yloctanoate has a molecular weight of 330.42 g/mol, XLogP of 2.51, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(2-methoxyethoxymethoxy)-3-oxo-5-prop-1-en-2-yloctanoate is sourced from PubChem (CID 101184047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).