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

C16H27ClO2 — CID 21454059

IUPAC(2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoyl chloride
SMILESCOC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)Cl
InChIInChI=1S/C16H27ClO2/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/b9-6+,14-12+
InChIKeyVWXPFPIWMHMOPR-TZOAMJEDSA-N
MW286.84 g/mol
LogP4.88
Rot. Bonds9

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

(2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoyl chloride (PubChem CID 21454059) has the molecular formula C16H27ClO2 and a molecular weight of 286.84 g/mol. Its IUPAC name is (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoyl chloride.

Molecular Properties

Compound Name(2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoyl chloride
PubChem CID21454059
Molecular FormulaC16H27ClO2
Molecular Weight286.84 g/mol
Exact Mass286.17
IUPAC Name(2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoyl chloride
SMILESCOC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)Cl
InChIInChI=1S/C16H27ClO2/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/b9-6+,14-12+
InChIKeyVWXPFPIWMHMOPR-TZOAMJEDSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.84
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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 (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoyl chloride?
The IUPAC name of (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoyl chloride (CID 21454059) is (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoyl chloride.
What is the SMILES notation for (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoyl chloride?
The canonical SMILES for (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoyl chloride is COC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)Cl.
What is the InChIKey of (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoyl chloride?
The InChIKey is VWXPFPIWMHMOPR-TZOAMJEDSA-N. The full InChI is InChI=1S/C16H27ClO2/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/b9-6+,14-12+.
What are the key properties of (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoyl chloride?
(2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoyl chloride has a molecular weight of 286.84 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoyl chloride is sourced from PubChem (CID 21454059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).