hepta-1,6-dien-3-yl 2,2,2-trichloroacetate

C9H11Cl3O2 — CID 86088639

IUPAChepta-1,6-dien-3-yl 2,2,2-trichloroacetate
SMILESC=CCCC(C=C)OC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C9H11Cl3O2/c1-3-5-6-7(4-2)14-8(13)9(10,11)12/h3-4,7H,1-2,5-6H2
InChIKeyLCWUPBNNRPNILD-UHFFFAOYSA-N
MW257.54 g/mol
LogP3.42
Rot. Bonds5

About hepta-1,6-dien-3-yl 2,2,2-trichloroacetate

hepta-1,6-dien-3-yl 2,2,2-trichloroacetate (PubChem CID 86088639) has the molecular formula C9H11Cl3O2 and a molecular weight of 257.54 g/mol. Its IUPAC name is hepta-1,6-dien-3-yl 2,2,2-trichloroacetate.

Molecular Properties

Compound Namehepta-1,6-dien-3-yl 2,2,2-trichloroacetate
PubChem CID86088639
Molecular FormulaC9H11Cl3O2
Molecular Weight257.54 g/mol
Exact Mass255.98
IUPAC Namehepta-1,6-dien-3-yl 2,2,2-trichloroacetate
SMILESC=CCCC(C=C)OC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C9H11Cl3O2/c1-3-5-6-7(4-2)14-8(13)9(10,11)12/h3-4,7H,1-2,5-6H2
InChIKeyLCWUPBNNRPNILD-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.54
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hepta-1,6-dien-3-yl 2,2,2-trichloroacetate?
The IUPAC name of hepta-1,6-dien-3-yl 2,2,2-trichloroacetate (CID 86088639) is hepta-1,6-dien-3-yl 2,2,2-trichloroacetate.
What is the SMILES notation for hepta-1,6-dien-3-yl 2,2,2-trichloroacetate?
The canonical SMILES for hepta-1,6-dien-3-yl 2,2,2-trichloroacetate is C=CCCC(C=C)OC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of hepta-1,6-dien-3-yl 2,2,2-trichloroacetate?
The InChIKey is LCWUPBNNRPNILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl3O2/c1-3-5-6-7(4-2)14-8(13)9(10,11)12/h3-4,7H,1-2,5-6H2.
What are the key properties of hepta-1,6-dien-3-yl 2,2,2-trichloroacetate?
hepta-1,6-dien-3-yl 2,2,2-trichloroacetate has a molecular weight of 257.54 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,6-dien-3-yl 2,2,2-trichloroacetate is sourced from PubChem (CID 86088639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).