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

C17H30O3 — CID 5366558

IUPACmethyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)(C)OC
InChIInChI=1S/C17H30O3/c1-14(11-8-12-17(3,4)20-6)9-7-10-15(2)13-16(18)19-5/h7,10,13-14H,8-9,11-12H2,1-6H3/b10-7+,15-13+
InChIKeyCKWNMUMZTLDHQL-GRVINKSSSA-N
MW282.42 g/mol
LogP4.28
Rot. Bonds9

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

methyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate (PubChem CID 5366558) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is methyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
PubChem CID5366558
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Namemethyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)(C)OC
InChIInChI=1S/C17H30O3/c1-14(11-8-12-17(3,4)20-6)9-7-10-15(2)13-16(18)19-5/h7,10,13-14H,8-9,11-12H2,1-6H3/b10-7+,15-13+
InChIKeyCKWNMUMZTLDHQL-GRVINKSSSA-N
XLogP4.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.28
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 methyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate (CID 5366558) is methyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate is COC(=O)/C=C(C)/C=C/CC(C)CCCC(C)(C)OC.
What is the InChIKey of methyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
The InChIKey is CKWNMUMZTLDHQL-GRVINKSSSA-N. The full InChI is InChI=1S/C17H30O3/c1-14(11-8-12-17(3,4)20-6)9-7-10-15(2)13-16(18)19-5/h7,10,13-14H,8-9,11-12H2,1-6H3/b10-7+,15-13+.
What are the key properties of methyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
methyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate has a molecular weight of 282.42 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate is sourced from PubChem (CID 5366558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).