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

C17H30O2 — CID 21437723

IUPACmethyl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate
SMILESCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)(C)C
InChIInChI=1S/C17H30O2/c1-14(11-8-12-17(3,4)5)9-7-10-15(2)13-16(18)19-6/h7,10,13-14H,8-9,11-12H2,1-6H3/b10-7+,15-13+
InChIKeyOZLODJQQZLTILE-GRVINKSSSA-N
MW266.42 g/mol
LogP4.90
Rot. Bonds7

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

methyl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate (PubChem CID 21437723) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is methyl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate
PubChem CID21437723
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Namemethyl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate
SMILESCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)(C)C
InChIInChI=1S/C17H30O2/c1-14(11-8-12-17(3,4)5)9-7-10-15(2)13-16(18)19-6/h7,10,13-14H,8-9,11-12H2,1-6H3/b10-7+,15-13+
InChIKeyOZLODJQQZLTILE-GRVINKSSSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
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 methyl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate (CID 21437723) is methyl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate is COC(=O)/C=C(C)/C=C/CC(C)CCCC(C)(C)C.
What is the InChIKey of methyl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate?
The InChIKey is OZLODJQQZLTILE-GRVINKSSSA-N. The full InChI is InChI=1S/C17H30O2/c1-14(11-8-12-17(3,4)5)9-7-10-15(2)13-16(18)19-6/h7,10,13-14H,8-9,11-12H2,1-6H3/b10-7+,15-13+.
What are the key properties of methyl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate?
methyl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate has a molecular weight of 266.42 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate is sourced from PubChem (CID 21437723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).