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

C17H30O2 — CID 5372477

IUPACethyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C
InChIInChI=1S/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+
InChIKeyFYQGBXGJFWXIPP-UEVLXMDPSA-N
MW266.43 g/mol
LogP4.90
Rot. Bonds9

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

ethyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate (PubChem CID 5372477) has the molecular formula C17H30O2 and a molecular weight of 266.43 g/mol. Its IUPAC name is ethyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
PubChem CID5372477
Molecular FormulaC17H30O2
Molecular Weight266.43 g/mol
Exact Mass266.22
IUPAC Nameethyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C
InChIInChI=1S/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+
InChIKeyFYQGBXGJFWXIPP-UEVLXMDPSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 54.90
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)-3,7,11-trimethyldodeca-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate (CID 5372477) is ethyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate is CCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C.
What is the InChIKey of ethyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
The InChIKey is FYQGBXGJFWXIPP-UEVLXMDPSA-N. The full InChI is InChI=1S/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+.
What are the key properties of ethyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate?
ethyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate has a molecular weight of 266.43 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate is sourced from PubChem (CID 5372477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).