ethyl (2E,4E,6E,8E,10E)-2,4,9,11-tetramethyl-12-oxopentadeca-2,4,6,8,10-pentaenoate

C21H30O3 — CID 89330338

IUPACethyl (2E,4E,6E,8E,10E)-2,4,9,11-tetramethyl-12-oxopentadeca-2,4,6,8,10-pentaenoate
SMILESCCCC(=O)/C(C)=C/C(C)=C/C=C/C=C(C)/C=C(\C)C(=O)OCC
InChIInChI=1S/C21H30O3/c1-7-11-20(22)18(5)14-16(3)12-9-10-13-17(4)15-19(6)21(23)24-8-2/h9-10,12-15H,7-8,11H2,1-6H3/b10-9+,16-12+,17-13+,18-14+,19-15+
InChIKeyJTTFYMRTUSKVBO-OPEFUGAZSA-N
MW330.47 g/mol
LogP5.26
Rot. Bonds9

About ethyl (2E,4E,6E,8E,10E)-2,4,9,11-tetramethyl-12-oxopentadeca-2,4,6,8,10-pentaenoate

ethyl (2E,4E,6E,8E,10E)-2,4,9,11-tetramethyl-12-oxopentadeca-2,4,6,8,10-pentaenoate (PubChem CID 89330338) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is ethyl (2E,4E,6E,8E,10E)-2,4,9,11-tetramethyl-12-oxopentadeca-2,4,6,8,10-pentaenoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E,8E,10E)-2,4,9,11-tetramethyl-12-oxopentadeca-2,4,6,8,10-pentaenoate
PubChem CID89330338
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Nameethyl (2E,4E,6E,8E,10E)-2,4,9,11-tetramethyl-12-oxopentadeca-2,4,6,8,10-pentaenoate
SMILESCCCC(=O)/C(C)=C/C(C)=C/C=C/C=C(C)/C=C(\C)C(=O)OCC
InChIInChI=1S/C21H30O3/c1-7-11-20(22)18(5)14-16(3)12-9-10-13-17(4)15-19(6)21(23)24-8-2/h9-10,12-15H,7-8,11H2,1-6H3/b10-9+,16-12+,17-13+,18-14+,19-15+
InChIKeyJTTFYMRTUSKVBO-OPEFUGAZSA-N
XLogP5.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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,8E,10E)-2,4,9,11-tetramethyl-12-oxopentadeca-2,4,6,8,10-pentaenoate?
The IUPAC name of ethyl (2E,4E,6E,8E,10E)-2,4,9,11-tetramethyl-12-oxopentadeca-2,4,6,8,10-pentaenoate (CID 89330338) is ethyl (2E,4E,6E,8E,10E)-2,4,9,11-tetramethyl-12-oxopentadeca-2,4,6,8,10-pentaenoate.
What is the SMILES notation for ethyl (2E,4E,6E,8E,10E)-2,4,9,11-tetramethyl-12-oxopentadeca-2,4,6,8,10-pentaenoate?
The canonical SMILES for ethyl (2E,4E,6E,8E,10E)-2,4,9,11-tetramethyl-12-oxopentadeca-2,4,6,8,10-pentaenoate is CCCC(=O)/C(C)=C/C(C)=C/C=C/C=C(C)/C=C(\C)C(=O)OCC.
What is the InChIKey of ethyl (2E,4E,6E,8E,10E)-2,4,9,11-tetramethyl-12-oxopentadeca-2,4,6,8,10-pentaenoate?
The InChIKey is JTTFYMRTUSKVBO-OPEFUGAZSA-N. The full InChI is InChI=1S/C21H30O3/c1-7-11-20(22)18(5)14-16(3)12-9-10-13-17(4)15-19(6)21(23)24-8-2/h9-10,12-15H,7-8,11H2,1-6H3/b10-9+,16-12+,17-13+,18-14+,19-15+.
What are the key properties of ethyl (2E,4E,6E,8E,10E)-2,4,9,11-tetramethyl-12-oxopentadeca-2,4,6,8,10-pentaenoate?
ethyl (2E,4E,6E,8E,10E)-2,4,9,11-tetramethyl-12-oxopentadeca-2,4,6,8,10-pentaenoate has a molecular weight of 330.47 g/mol, XLogP of 5.26, 9 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)-2,4,9,11-tetramethyl-12-oxopentadeca-2,4,6,8,10-pentaenoate is sourced from PubChem (CID 89330338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).