ethyl (2E,4E)-3,4,5,7,11,11-hexamethyldodeca-2,4-dienoate

C20H36O2 — CID 21437666

IUPACethyl (2E,4E)-3,4,5,7,11,11-hexamethyldodeca-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C(C)=C(\C)CC(C)CCCC(C)(C)C
InChIInChI=1S/C20H36O2/c1-9-22-19(21)14-17(4)18(5)16(3)13-15(2)11-10-12-20(6,7)8/h14-15H,9-13H2,1-8H3/b17-14+,18-16+
InChIKeyAFPKHKFHJYSQNF-MLHBKYQTSA-N
MW308.51 g/mol
LogP6.07
Rot. Bonds8

About ethyl (2E,4E)-3,4,5,7,11,11-hexamethyldodeca-2,4-dienoate

ethyl (2E,4E)-3,4,5,7,11,11-hexamethyldodeca-2,4-dienoate (PubChem CID 21437666) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is ethyl (2E,4E)-3,4,5,7,11,11-hexamethyldodeca-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-3,4,5,7,11,11-hexamethyldodeca-2,4-dienoate
PubChem CID21437666
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Nameethyl (2E,4E)-3,4,5,7,11,11-hexamethyldodeca-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C(C)=C(\C)CC(C)CCCC(C)(C)C
InChIInChI=1S/C20H36O2/c1-9-22-19(21)14-17(4)18(5)16(3)13-15(2)11-10-12-20(6,7)8/h14-15H,9-13H2,1-8H3/b17-14+,18-16+
InChIKeyAFPKHKFHJYSQNF-MLHBKYQTSA-N
XLogP6.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-3,4,5,7,11,11-hexamethyldodeca-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-3,4,5,7,11,11-hexamethyldodeca-2,4-dienoate (CID 21437666) is ethyl (2E,4E)-3,4,5,7,11,11-hexamethyldodeca-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-3,4,5,7,11,11-hexamethyldodeca-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-3,4,5,7,11,11-hexamethyldodeca-2,4-dienoate is CCOC(=O)/C=C(C)/C(C)=C(\C)CC(C)CCCC(C)(C)C.
What is the InChIKey of ethyl (2E,4E)-3,4,5,7,11,11-hexamethyldodeca-2,4-dienoate?
The InChIKey is AFPKHKFHJYSQNF-MLHBKYQTSA-N. The full InChI is InChI=1S/C20H36O2/c1-9-22-19(21)14-17(4)18(5)16(3)13-15(2)11-10-12-20(6,7)8/h14-15H,9-13H2,1-8H3/b17-14+,18-16+.
What are the key properties of ethyl (2E,4E)-3,4,5,7,11,11-hexamethyldodeca-2,4-dienoate?
ethyl (2E,4E)-3,4,5,7,11,11-hexamethyldodeca-2,4-dienoate has a molecular weight of 308.51 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-3,4,5,7,11,11-hexamethyldodeca-2,4-dienoate is sourced from PubChem (CID 21437666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).