ethyl (2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-14-oxotetradeca-2,4,6,8,10,12-hexaenoate

C19H24O3 — CID 102293193

IUPACethyl (2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-14-oxotetradeca-2,4,6,8,10,12-hexaenoate
SMILESCCOC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=O
InChIInChI=1S/C19H24O3/c1-5-22-19(21)18(4)14-8-12-16(2)10-6-7-11-17(3)13-9-15-20/h6-15H,5H2,1-4H3/b7-6+,12-8+,13-9+,16-10+,17-11+,18-14+
InChIKeyVDHQSYNWTTZSBP-AALKTZLQSA-N
MW300.40 g/mol
LogP4.26
Rot. Bonds8

About ethyl (2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-14-oxotetradeca-2,4,6,8,10,12-hexaenoate

ethyl (2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-14-oxotetradeca-2,4,6,8,10,12-hexaenoate (PubChem CID 102293193) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is ethyl (2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-14-oxotetradeca-2,4,6,8,10,12-hexaenoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-14-oxotetradeca-2,4,6,8,10,12-hexaenoate
PubChem CID102293193
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Nameethyl (2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-14-oxotetradeca-2,4,6,8,10,12-hexaenoate
SMILESCCOC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=O
InChIInChI=1S/C19H24O3/c1-5-22-19(21)18(4)14-8-12-16(2)10-6-7-11-17(3)13-9-15-20/h6-15H,5H2,1-4H3/b7-6+,12-8+,13-9+,16-10+,17-11+,18-14+
InChIKeyVDHQSYNWTTZSBP-AALKTZLQSA-N
XLogP4.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 54.26
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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Related Compounds

diethyl (2E,4E,6E,8E,10E,12E,14Z)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
CID 59805033
diethyl 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
CID 73069762
diethyl (2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioate
CID 11717423
diethyl 2,6,11,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate
CID 123615733
diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate
CID 14755504
carbon dioxide;ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14-heptaenoate
CID 158426875
ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11-trimethyl-15-(4-methyl-1,3-dioxetan-2-yl)hexadeca-2,4,6,8,10,12,14-heptaenoate
CID 87414768
4-methylocta-2,4,6-trienedial
CID 74956406
[(2E,4E,6E,8E,10Z)-12-ethoxy-3,7,11-trimethyl-12-oxododeca-2,4,6,8,10-pentaenyl]-triphenylphosphanium
CID 88805250
ethyl (2E,4E)-2-methylhepta-2,4-dien-6-ynoate
CID 11816044
[(2E,4E,6Z)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium
CID 22129223
ethyl (2E,4E)-5-methyl-6-oxohexa-2,4-dienoate
CID 15397000

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-14-oxotetradeca-2,4,6,8,10,12-hexaenoate?
The IUPAC name of ethyl (2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-14-oxotetradeca-2,4,6,8,10,12-hexaenoate (CID 102293193) is ethyl (2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-14-oxotetradeca-2,4,6,8,10,12-hexaenoate.
What is the SMILES notation for ethyl (2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-14-oxotetradeca-2,4,6,8,10,12-hexaenoate?
The canonical SMILES for ethyl (2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-14-oxotetradeca-2,4,6,8,10,12-hexaenoate is CCOC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=O.
What is the InChIKey of ethyl (2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-14-oxotetradeca-2,4,6,8,10,12-hexaenoate?
The InChIKey is VDHQSYNWTTZSBP-AALKTZLQSA-N. The full InChI is InChI=1S/C19H24O3/c1-5-22-19(21)18(4)14-8-12-16(2)10-6-7-11-17(3)13-9-15-20/h6-15H,5H2,1-4H3/b7-6+,12-8+,13-9+,16-10+,17-11+,18-14+.
What are the key properties of ethyl (2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-14-oxotetradeca-2,4,6,8,10,12-hexaenoate?
ethyl (2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-14-oxotetradeca-2,4,6,8,10,12-hexaenoate has a molecular weight of 300.40 g/mol, XLogP of 4.26, 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,8E,10E,12E)-2,6,11-trimethyl-14-oxotetradeca-2,4,6,8,10,12-hexaenoate is sourced from PubChem (CID 102293193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).