ethyl 11-methoxy-3,5,7,11-tetramethyldodeca-2,4-dienoate

C19H34O3 — CID 54084564

IUPACethyl 11-methoxy-3,5,7,11-tetramethyldodeca-2,4-dienoate
SMILESCCOC(=O)C=C(C)C=C(C)CC(C)CCCC(C)(C)OC
InChIInChI=1S/C19H34O3/c1-8-22-18(20)14-17(4)13-16(3)12-15(2)10-9-11-19(5,6)21-7/h13-15H,8-12H2,1-7H3
InChIKeyMPMYURRULHQZPJ-UHFFFAOYSA-N
MW310.48 g/mol
LogP5.06
Rot. Bonds10

About ethyl 11-methoxy-3,5,7,11-tetramethyldodeca-2,4-dienoate

ethyl 11-methoxy-3,5,7,11-tetramethyldodeca-2,4-dienoate (PubChem CID 54084564) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is ethyl 11-methoxy-3,5,7,11-tetramethyldodeca-2,4-dienoate.

Molecular Properties

Compound Nameethyl 11-methoxy-3,5,7,11-tetramethyldodeca-2,4-dienoate
PubChem CID54084564
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Nameethyl 11-methoxy-3,5,7,11-tetramethyldodeca-2,4-dienoate
SMILESCCOC(=O)C=C(C)C=C(C)CC(C)CCCC(C)(C)OC
InChIInChI=1S/C19H34O3/c1-8-22-18(20)14-17(4)13-16(3)12-15(2)10-9-11-19(5,6)21-7/h13-15H,8-12H2,1-7H3
InChIKeyMPMYURRULHQZPJ-UHFFFAOYSA-N
XLogP5.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.06
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'}

Analyze ethyl 11-methoxy-3,5,7,11-tetramethyldodeca-2,4-dienoate with MolForge

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Related Compounds

ethyl 3,5,7,10-tetramethylundeca-2,4-dienoate
CID 54282549
ethyl 11-ethyl-3,5,7-trimethyltrideca-2,4,10-trienoate
CID 54553058
ethyl (2E,4E)-3,4,5,7,11,11-hexamethyldodeca-2,4-dienoate
CID 21437666
ethyl 6-methoxy-2,6-dimethylheptanoate
CID 118230502
ethyl 5-hydroxy-11-methoxy-7,11-dimethyl-3-oxododecanoate
CID 13390964
(2-hydroxy-4-methylpentyl) (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 129230306
cyclopropylmethyl 11-methoxy-3,7,11-trimethyldodec-2-enoate
CID 54212969
propan-2-yl (7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 6710719
propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 5366546
propan-2-yl (2E,4E,7R)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 16722132
benzyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 88845415
tert-butyl (2E,4E,7R)-12-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethyldodeca-2,4-dienoate
CID 11144354

Frequently Asked Questions

What is the IUPAC name of ethyl 11-methoxy-3,5,7,11-tetramethyldodeca-2,4-dienoate?
The IUPAC name of ethyl 11-methoxy-3,5,7,11-tetramethyldodeca-2,4-dienoate (CID 54084564) is ethyl 11-methoxy-3,5,7,11-tetramethyldodeca-2,4-dienoate.
What is the SMILES notation for ethyl 11-methoxy-3,5,7,11-tetramethyldodeca-2,4-dienoate?
The canonical SMILES for ethyl 11-methoxy-3,5,7,11-tetramethyldodeca-2,4-dienoate is CCOC(=O)C=C(C)C=C(C)CC(C)CCCC(C)(C)OC.
What is the InChIKey of ethyl 11-methoxy-3,5,7,11-tetramethyldodeca-2,4-dienoate?
The InChIKey is MPMYURRULHQZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3/c1-8-22-18(20)14-17(4)13-16(3)12-15(2)10-9-11-19(5,6)21-7/h13-15H,8-12H2,1-7H3.
What are the key properties of ethyl 11-methoxy-3,5,7,11-tetramethyldodeca-2,4-dienoate?
ethyl 11-methoxy-3,5,7,11-tetramethyldodeca-2,4-dienoate has a molecular weight of 310.48 g/mol, XLogP of 5.06, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-methoxy-3,5,7,11-tetramethyldodeca-2,4-dienoate is sourced from PubChem (CID 54084564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).