ethyl (2E,4E,6E)-8,8-diacetyloxy-2,6-dimethylocta-2,4,6-trienoate

C16H22O6 — CID 13321906

IUPACethyl (2E,4E,6E)-8,8-diacetyloxy-2,6-dimethylocta-2,4,6-trienoate
SMILESCCOC(=O)/C(C)=C/C=C/C(C)=C/C(OC(C)=O)OC(C)=O
InChIInChI=1S/C16H22O6/c1-6-20-16(19)12(3)9-7-8-11(2)10-15(21-13(4)17)22-14(5)18/h7-10,15H,6H2,1-5H3/b8-7+,11-10+,12-9+
InChIKeyWPPSDWYZXZERSD-RAXHCSJNSA-N
MW310.35 g/mol
LogP2.45
Rot. Bonds7

About ethyl (2E,4E,6E)-8,8-diacetyloxy-2,6-dimethylocta-2,4,6-trienoate

ethyl (2E,4E,6E)-8,8-diacetyloxy-2,6-dimethylocta-2,4,6-trienoate (PubChem CID 13321906) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is ethyl (2E,4E,6E)-8,8-diacetyloxy-2,6-dimethylocta-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E)-8,8-diacetyloxy-2,6-dimethylocta-2,4,6-trienoate
PubChem CID13321906
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Nameethyl (2E,4E,6E)-8,8-diacetyloxy-2,6-dimethylocta-2,4,6-trienoate
SMILESCCOC(=O)/C(C)=C/C=C/C(C)=C/C(OC(C)=O)OC(C)=O
InChIInChI=1S/C16H22O6/c1-6-20-16(19)12(3)9-7-8-11(2)10-15(21-13(4)17)22-14(5)18/h7-10,15H,6H2,1-5H3/b8-7+,11-10+,12-9+
InChIKeyWPPSDWYZXZERSD-RAXHCSJNSA-N
XLogP2.45
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6E)-8,8-diacetyloxy-2,6-dimethylocta-2,4,6-trienoate?
The IUPAC name of ethyl (2E,4E,6E)-8,8-diacetyloxy-2,6-dimethylocta-2,4,6-trienoate (CID 13321906) is ethyl (2E,4E,6E)-8,8-diacetyloxy-2,6-dimethylocta-2,4,6-trienoate.
What is the SMILES notation for ethyl (2E,4E,6E)-8,8-diacetyloxy-2,6-dimethylocta-2,4,6-trienoate?
The canonical SMILES for ethyl (2E,4E,6E)-8,8-diacetyloxy-2,6-dimethylocta-2,4,6-trienoate is CCOC(=O)/C(C)=C/C=C/C(C)=C/C(OC(C)=O)OC(C)=O.
What is the InChIKey of ethyl (2E,4E,6E)-8,8-diacetyloxy-2,6-dimethylocta-2,4,6-trienoate?
The InChIKey is WPPSDWYZXZERSD-RAXHCSJNSA-N. The full InChI is InChI=1S/C16H22O6/c1-6-20-16(19)12(3)9-7-8-11(2)10-15(21-13(4)17)22-14(5)18/h7-10,15H,6H2,1-5H3/b8-7+,11-10+,12-9+.
What are the key properties of ethyl (2E,4E,6E)-8,8-diacetyloxy-2,6-dimethylocta-2,4,6-trienoate?
ethyl (2E,4E,6E)-8,8-diacetyloxy-2,6-dimethylocta-2,4,6-trienoate has a molecular weight of 310.35 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E)-8,8-diacetyloxy-2,6-dimethylocta-2,4,6-trienoate is sourced from PubChem (CID 13321906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).