ethyl (2E,4E,6E,8R,9S)-6,8,9-trimethyl-11-oxoundeca-2,4,6-trienoate

C16H24O3 — CID 88857367

IUPACethyl (2E,4E,6E,8R,9S)-6,8,9-trimethyl-11-oxoundeca-2,4,6-trienoate
SMILESCCOC(=O)/C=C/C=C/C(C)=C/[C@H](C)[C@@H](C)CC=O
InChIInChI=1S/C16H24O3/c1-5-19-16(18)9-7-6-8-13(2)12-15(4)14(3)10-11-17/h6-9,11-12,14-15H,5,10H2,1-4H3/b8-6+,9-7+,13-12+/t14-,15-/m0/s1
InChIKeyZXUFOWIQNOBGNW-WEEYZZLSSA-N
MW264.37 g/mol
LogP3.47
Rot. Bonds8

About ethyl (2E,4E,6E,8R,9S)-6,8,9-trimethyl-11-oxoundeca-2,4,6-trienoate

ethyl (2E,4E,6E,8R,9S)-6,8,9-trimethyl-11-oxoundeca-2,4,6-trienoate (PubChem CID 88857367) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is ethyl (2E,4E,6E,8R,9S)-6,8,9-trimethyl-11-oxoundeca-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E,8R,9S)-6,8,9-trimethyl-11-oxoundeca-2,4,6-trienoate
PubChem CID88857367
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Nameethyl (2E,4E,6E,8R,9S)-6,8,9-trimethyl-11-oxoundeca-2,4,6-trienoate
SMILESCCOC(=O)/C=C/C=C/C(C)=C/[C@H](C)[C@@H](C)CC=O
InChIInChI=1S/C16H24O3/c1-5-19-16(18)9-7-6-8-13(2)12-15(4)14(3)10-11-17/h6-9,11-12,14-15H,5,10H2,1-4H3/b8-6+,9-7+,13-12+/t14-,15-/m0/s1
InChIKeyZXUFOWIQNOBGNW-WEEYZZLSSA-N
XLogP3.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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,8R,9S)-6,8,9-trimethyl-11-oxoundeca-2,4,6-trienoate?
The IUPAC name of ethyl (2E,4E,6E,8R,9S)-6,8,9-trimethyl-11-oxoundeca-2,4,6-trienoate (CID 88857367) is ethyl (2E,4E,6E,8R,9S)-6,8,9-trimethyl-11-oxoundeca-2,4,6-trienoate.
What is the SMILES notation for ethyl (2E,4E,6E,8R,9S)-6,8,9-trimethyl-11-oxoundeca-2,4,6-trienoate?
The canonical SMILES for ethyl (2E,4E,6E,8R,9S)-6,8,9-trimethyl-11-oxoundeca-2,4,6-trienoate is CCOC(=O)/C=C/C=C/C(C)=C/[C@H](C)[C@@H](C)CC=O.
What is the InChIKey of ethyl (2E,4E,6E,8R,9S)-6,8,9-trimethyl-11-oxoundeca-2,4,6-trienoate?
The InChIKey is ZXUFOWIQNOBGNW-WEEYZZLSSA-N. The full InChI is InChI=1S/C16H24O3/c1-5-19-16(18)9-7-6-8-13(2)12-15(4)14(3)10-11-17/h6-9,11-12,14-15H,5,10H2,1-4H3/b8-6+,9-7+,13-12+/t14-,15-/m0/s1.
What are the key properties of ethyl (2E,4E,6E,8R,9S)-6,8,9-trimethyl-11-oxoundeca-2,4,6-trienoate?
ethyl (2E,4E,6E,8R,9S)-6,8,9-trimethyl-11-oxoundeca-2,4,6-trienoate has a molecular weight of 264.37 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E,8R,9S)-6,8,9-trimethyl-11-oxoundeca-2,4,6-trienoate is sourced from PubChem (CID 88857367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).