hepta-1,6-dien-4-yl 2,2,2-trifluoroacetate

C9H11F3O2 — CID 91694863

IUPAChepta-1,6-dien-4-yl 2,2,2-trifluoroacetate
SMILESC=CCC(CC=C)OC(=O)C(F)(F)F
InChIInChI=1S/C9H11F3O2/c1-3-5-7(6-4-2)14-8(13)9(10,11)12/h3-4,7H,1-2,5-6H2
InChIKeyVOIOLVJUKBWWLY-UHFFFAOYSA-N
MW208.18 g/mol
LogP2.61
Rot. Bonds5

About hepta-1,6-dien-4-yl 2,2,2-trifluoroacetate

hepta-1,6-dien-4-yl 2,2,2-trifluoroacetate (PubChem CID 91694863) has the molecular formula C9H11F3O2 and a molecular weight of 208.18 g/mol. Its IUPAC name is hepta-1,6-dien-4-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namehepta-1,6-dien-4-yl 2,2,2-trifluoroacetate
PubChem CID91694863
Molecular FormulaC9H11F3O2
Molecular Weight208.18 g/mol
Exact Mass208.07
IUPAC Namehepta-1,6-dien-4-yl 2,2,2-trifluoroacetate
SMILESC=CCC(CC=C)OC(=O)C(F)(F)F
InChIInChI=1S/C9H11F3O2/c1-3-5-7(6-4-2)14-8(13)9(10,11)12/h3-4,7H,1-2,5-6H2
InChIKeyVOIOLVJUKBWWLY-UHFFFAOYSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hepta-1,6-dien-4-yl 2,2,2-trifluoroacetate?
The IUPAC name of hepta-1,6-dien-4-yl 2,2,2-trifluoroacetate (CID 91694863) is hepta-1,6-dien-4-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for hepta-1,6-dien-4-yl 2,2,2-trifluoroacetate?
The canonical SMILES for hepta-1,6-dien-4-yl 2,2,2-trifluoroacetate is C=CCC(CC=C)OC(=O)C(F)(F)F.
What is the InChIKey of hepta-1,6-dien-4-yl 2,2,2-trifluoroacetate?
The InChIKey is VOIOLVJUKBWWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O2/c1-3-5-7(6-4-2)14-8(13)9(10,11)12/h3-4,7H,1-2,5-6H2.
What are the key properties of hepta-1,6-dien-4-yl 2,2,2-trifluoroacetate?
hepta-1,6-dien-4-yl 2,2,2-trifluoroacetate has a molecular weight of 208.18 g/mol, XLogP of 2.61, 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-4-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91694863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).