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

C16H27O3- — CID 22235072

IUPAC(2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCOC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)[O-]
InChIInChI=1S/C16H28O3/c1-13(10-7-11-16(3,4)19-5)8-6-9-14(2)12-15(17)18/h6,9,12-13H,7-8,10-11H2,1-5H3,(H,17,18)/p-1/b9-6+,14-12+
InChIKeyMNYBEULOKRVZKY-TZOAMJEDSA-M
MW267.39 g/mol
LogP2.86
Rot. Bonds9

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

(2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate (PubChem CID 22235072) has the molecular formula C16H27O3- and a molecular weight of 267.39 g/mol. Its IUPAC name is (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate.

Molecular Properties

Compound Name(2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
PubChem CID22235072
Molecular FormulaC16H27O3-
Molecular Weight267.39 g/mol
Exact Mass267.20
IUPAC Name(2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCOC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)[O-]
InChIInChI=1S/C16H28O3/c1-13(10-7-11-16(3,4)19-5)8-6-9-14(2)12-15(17)18/h6,9,12-13H,7-8,10-11H2,1-5H3,(H,17,18)/p-1/b9-6+,14-12+
InChIKeyMNYBEULOKRVZKY-TZOAMJEDSA-M
XLogP2.86
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.86
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 (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 5366546
propan-2-yl (7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 6710719
propan-2-yl (2E,4E,7R)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 16722132
potassium (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
CID 23666617
(2-hydroxy-4-methylpentyl) (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 129230306
methyl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate
CID 21437723
benzyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 88845415
1-methyl-4-propan-2-ylbenzene;propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 160907499
methyl (2E,4E)-3,7,10,11-tetramethyldodeca-2,4-dienoate
CID 21437627
6,10,10-trimethylundec-3-en-2-one
CID 54202410
ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 137379951
methyl (4Z)-3,7,11-trimethyldodeca-2,4,10-trienoate
CID 86733723

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
The IUPAC name of (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate (CID 22235072) is (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate.
What is the SMILES notation for (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
The canonical SMILES for (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate is COC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)[O-].
What is the InChIKey of (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
The InChIKey is MNYBEULOKRVZKY-TZOAMJEDSA-M. The full InChI is InChI=1S/C16H28O3/c1-13(10-7-11-16(3,4)19-5)8-6-9-14(2)12-15(17)18/h6,9,12-13H,7-8,10-11H2,1-5H3,(H,17,18)/p-1/b9-6+,14-12+.
What are the key properties of (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
(2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate has a molecular weight of 267.39 g/mol, XLogP of 2.86, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate is sourced from PubChem (CID 22235072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).