ethyl (E)-6-[(E)-6-ethoxy-6-oxohex-2-en-4-ynoxy]hex-4-en-2-ynoate

C16H18O5 — CID 135029492

IUPACethyl (E)-6-[(E)-6-ethoxy-6-oxohex-2-en-4-ynoxy]hex-4-en-2-ynoate
SMILESCCOC(=O)C#C/C=C/COC/C=C/C#CC(=O)OCC
InChIInChI=1S/C16H18O5/c1-3-20-15(17)11-7-5-9-13-19-14-10-6-8-12-16(18)21-4-2/h5-6,9-10H,3-4,13-14H2,1-2H3/b9-5+,10-6+
InChIKeyKTONITQKFIWBIS-NXZHAISVSA-N
MW290.32 g/mol
LogP1.25
Rot. Bonds6

About ethyl (E)-6-[(E)-6-ethoxy-6-oxohex-2-en-4-ynoxy]hex-4-en-2-ynoate

ethyl (E)-6-[(E)-6-ethoxy-6-oxohex-2-en-4-ynoxy]hex-4-en-2-ynoate (PubChem CID 135029492) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is ethyl (E)-6-[(E)-6-ethoxy-6-oxohex-2-en-4-ynoxy]hex-4-en-2-ynoate.

Molecular Properties

Compound Nameethyl (E)-6-[(E)-6-ethoxy-6-oxohex-2-en-4-ynoxy]hex-4-en-2-ynoate
PubChem CID135029492
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Nameethyl (E)-6-[(E)-6-ethoxy-6-oxohex-2-en-4-ynoxy]hex-4-en-2-ynoate
SMILESCCOC(=O)C#C/C=C/COC/C=C/C#CC(=O)OCC
InChIInChI=1S/C16H18O5/c1-3-20-15(17)11-7-5-9-13-19-14-10-6-8-12-16(18)21-4-2/h5-6,9-10H,3-4,13-14H2,1-2H3/b9-5+,10-6+
InChIKeyKTONITQKFIWBIS-NXZHAISVSA-N
XLogP1.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-but-2-ene-1,4-diyl diacetate
CID 643799
But-2-ene-1,4-diyl diacetate
CID 638131
Matricaria ester
CID 6475132
2-Butene-1,4-diol diacetate
CID 140402
methyl (2Z,8Z)-10-[(Z)-2-methylbut-2-enoyl]oxydeca-2,8-dien-4,6-diynoate
CID 6475133
methyl (2E,8Z)-10-[(Z)-2-methylbut-2-enoyl]oxydeca-2,8-dien-4,6-diynoate
CID 6475134
Methyl 10-(2-methylbut-2-enoyloxy)deca-2,8-dien-4,6-diynoate
CID 470964
Dec-2-en-4,6-diynyl acetate
CID 78385189
Dec-2-en-4,6,8-triynyl acetate
CID 179613
[(E)-dec-2-en-4,6-diynyl] acetate
CID 5318914
2-Decene-4,6,8-triyn-1-ol, acetate, (E)-
CID 6442396
methyl (2E,8E)-10-[(Z)-2-methylbut-2-enoyl]oxydeca-2,8-dien-4,6-diynoate
CID 10061778

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6-[(E)-6-ethoxy-6-oxohex-2-en-4-ynoxy]hex-4-en-2-ynoate?
The IUPAC name of ethyl (E)-6-[(E)-6-ethoxy-6-oxohex-2-en-4-ynoxy]hex-4-en-2-ynoate (CID 135029492) is ethyl (E)-6-[(E)-6-ethoxy-6-oxohex-2-en-4-ynoxy]hex-4-en-2-ynoate.
What is the SMILES notation for ethyl (E)-6-[(E)-6-ethoxy-6-oxohex-2-en-4-ynoxy]hex-4-en-2-ynoate?
The canonical SMILES for ethyl (E)-6-[(E)-6-ethoxy-6-oxohex-2-en-4-ynoxy]hex-4-en-2-ynoate is CCOC(=O)C#C/C=C/COC/C=C/C#CC(=O)OCC.
What is the InChIKey of ethyl (E)-6-[(E)-6-ethoxy-6-oxohex-2-en-4-ynoxy]hex-4-en-2-ynoate?
The InChIKey is KTONITQKFIWBIS-NXZHAISVSA-N. The full InChI is InChI=1S/C16H18O5/c1-3-20-15(17)11-7-5-9-13-19-14-10-6-8-12-16(18)21-4-2/h5-6,9-10H,3-4,13-14H2,1-2H3/b9-5+,10-6+.
What are the key properties of ethyl (E)-6-[(E)-6-ethoxy-6-oxohex-2-en-4-ynoxy]hex-4-en-2-ynoate?
ethyl (E)-6-[(E)-6-ethoxy-6-oxohex-2-en-4-ynoxy]hex-4-en-2-ynoate has a molecular weight of 290.32 g/mol, XLogP of 1.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-[(E)-6-ethoxy-6-oxohex-2-en-4-ynoxy]hex-4-en-2-ynoate is sourced from PubChem (CID 135029492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).