2,7-dimethyloct-7-en-5-yn-4-yl 2,2,2-trichloroacetate

C12H15Cl3O2 — CID 531064

IUPAC2,7-dimethyloct-7-en-5-yn-4-yl 2,2,2-trichloroacetate
SMILESC=C(C)C#CC(CC(C)C)OC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C12H15Cl3O2/c1-8(2)5-6-10(7-9(3)4)17-11(16)12(13,14)15/h9-10H,1,7H2,2-4H3
InChIKeyXXRBSODQKFUODU-UHFFFAOYSA-N
MW297.61 g/mol
LogP3.89
Rot. Bonds3

About 2,7-dimethyloct-7-en-5-yn-4-yl 2,2,2-trichloroacetate

2,7-dimethyloct-7-en-5-yn-4-yl 2,2,2-trichloroacetate (PubChem CID 531064) has the molecular formula C12H15Cl3O2 and a molecular weight of 297.61 g/mol. Its IUPAC name is 2,7-dimethyloct-7-en-5-yn-4-yl 2,2,2-trichloroacetate.

Molecular Properties

Compound Name2,7-dimethyloct-7-en-5-yn-4-yl 2,2,2-trichloroacetate
PubChem CID531064
Molecular FormulaC12H15Cl3O2
Molecular Weight297.61 g/mol
Exact Mass296.01
IUPAC Name2,7-dimethyloct-7-en-5-yn-4-yl 2,2,2-trichloroacetate
SMILESC=C(C)C#CC(CC(C)C)OC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C12H15Cl3O2/c1-8(2)5-6-10(7-9(3)4)17-11(16)12(13,14)15/h9-10H,1,7H2,2-4H3
InChIKeyXXRBSODQKFUODU-UHFFFAOYSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.61
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyloct-7-en-5-yn-4-yl 2,2,2-trichloroacetate?
The IUPAC name of 2,7-dimethyloct-7-en-5-yn-4-yl 2,2,2-trichloroacetate (CID 531064) is 2,7-dimethyloct-7-en-5-yn-4-yl 2,2,2-trichloroacetate.
What is the SMILES notation for 2,7-dimethyloct-7-en-5-yn-4-yl 2,2,2-trichloroacetate?
The canonical SMILES for 2,7-dimethyloct-7-en-5-yn-4-yl 2,2,2-trichloroacetate is C=C(C)C#CC(CC(C)C)OC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 2,7-dimethyloct-7-en-5-yn-4-yl 2,2,2-trichloroacetate?
The InChIKey is XXRBSODQKFUODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl3O2/c1-8(2)5-6-10(7-9(3)4)17-11(16)12(13,14)15/h9-10H,1,7H2,2-4H3.
What are the key properties of 2,7-dimethyloct-7-en-5-yn-4-yl 2,2,2-trichloroacetate?
2,7-dimethyloct-7-en-5-yn-4-yl 2,2,2-trichloroacetate has a molecular weight of 297.61 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyloct-7-en-5-yn-4-yl 2,2,2-trichloroacetate is sourced from PubChem (CID 531064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).