ethyl 2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoate

C17H28O4 — CID 54336293

IUPACethyl 2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoate
SMILESCCOC(=O)C(C)=CCCC(C)=CCOC1CCCCO1
InChIInChI=1S/C17H28O4/c1-4-19-17(18)15(3)9-7-8-14(2)11-13-21-16-10-5-6-12-20-16/h9,11,16H,4-8,10,12-13H2,1-3H3
InChIKeyTVSJQUIWMZQVJB-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.77
Rot. Bonds8

About ethyl 2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoate

ethyl 2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoate (PubChem CID 54336293) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is ethyl 2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoate.

Molecular Properties

Compound Nameethyl 2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoate
PubChem CID54336293
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Nameethyl 2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoate
SMILESCCOC(=O)C(C)=CCCC(C)=CCOC1CCCCO1
InChIInChI=1S/C17H28O4/c1-4-19-17(18)15(3)9-7-8-14(2)11-13-21-16-10-5-6-12-20-16/h9,11,16H,4-8,10,12-13H2,1-3H3
InChIKeyTVSJQUIWMZQVJB-UHFFFAOYSA-N
XLogP3.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoate?
The IUPAC name of ethyl 2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoate (CID 54336293) is ethyl 2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoate.
What is the SMILES notation for ethyl 2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoate?
The canonical SMILES for ethyl 2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoate is CCOC(=O)C(C)=CCCC(C)=CCOC1CCCCO1.
What is the InChIKey of ethyl 2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoate?
The InChIKey is TVSJQUIWMZQVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-4-19-17(18)15(3)9-7-8-14(2)11-13-21-16-10-5-6-12-20-16/h9,11,16H,4-8,10,12-13H2,1-3H3.
What are the key properties of ethyl 2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoate?
ethyl 2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoate has a molecular weight of 296.41 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoate is sourced from PubChem (CID 54336293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).