3-[(Z,3E)-3-ethylidene-1,1,1-trifluorohex-4-en-2-yl]oxypropanoic acid

C11H15F3O3 — CID 126494326

IUPAC3-[(Z,3E)-3-ethylidene-1,1,1-trifluorohex-4-en-2-yl]oxypropanoic acid
SMILESC/C=C\C(=C/C)C(OCCC(=O)O)C(F)(F)F
InChIInChI=1S/C11H15F3O3/c1-3-5-8(4-2)10(11(12,13)14)17-7-6-9(15)16/h3-5,10H,6-7H2,1-2H3,(H,15,16)/b5-3-,8-4+
InChIKeyYAIWGQZNBQTKFF-VOGDQUTBSA-N
MW252.23 g/mol
LogP2.93
Rot. Bonds6

About 3-[(Z,3E)-3-ethylidene-1,1,1-trifluorohex-4-en-2-yl]oxypropanoic acid

3-[(Z,3E)-3-ethylidene-1,1,1-trifluorohex-4-en-2-yl]oxypropanoic acid (PubChem CID 126494326) has the molecular formula C11H15F3O3 and a molecular weight of 252.23 g/mol. Its IUPAC name is 3-[(Z,3E)-3-ethylidene-1,1,1-trifluorohex-4-en-2-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[(Z,3E)-3-ethylidene-1,1,1-trifluorohex-4-en-2-yl]oxypropanoic acid
PubChem CID126494326
Molecular FormulaC11H15F3O3
Molecular Weight252.23 g/mol
Exact Mass252.10
IUPAC Name3-[(Z,3E)-3-ethylidene-1,1,1-trifluorohex-4-en-2-yl]oxypropanoic acid
SMILESC/C=C\C(=C/C)C(OCCC(=O)O)C(F)(F)F
InChIInChI=1S/C11H15F3O3/c1-3-5-8(4-2)10(11(12,13)14)17-7-6-9(15)16/h3-5,10H,6-7H2,1-2H3,(H,15,16)/b5-3-,8-4+
InChIKeyYAIWGQZNBQTKFF-VOGDQUTBSA-N
XLogP2.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z,3E)-3-ethylidene-1,1,1-trifluorohex-4-en-2-yl]oxypropanoic acid?
The IUPAC name of 3-[(Z,3E)-3-ethylidene-1,1,1-trifluorohex-4-en-2-yl]oxypropanoic acid (CID 126494326) is 3-[(Z,3E)-3-ethylidene-1,1,1-trifluorohex-4-en-2-yl]oxypropanoic acid.
What is the SMILES notation for 3-[(Z,3E)-3-ethylidene-1,1,1-trifluorohex-4-en-2-yl]oxypropanoic acid?
The canonical SMILES for 3-[(Z,3E)-3-ethylidene-1,1,1-trifluorohex-4-en-2-yl]oxypropanoic acid is C/C=C\C(=C/C)C(OCCC(=O)O)C(F)(F)F.
What is the InChIKey of 3-[(Z,3E)-3-ethylidene-1,1,1-trifluorohex-4-en-2-yl]oxypropanoic acid?
The InChIKey is YAIWGQZNBQTKFF-VOGDQUTBSA-N. The full InChI is InChI=1S/C11H15F3O3/c1-3-5-8(4-2)10(11(12,13)14)17-7-6-9(15)16/h3-5,10H,6-7H2,1-2H3,(H,15,16)/b5-3-,8-4+.
What are the key properties of 3-[(Z,3E)-3-ethylidene-1,1,1-trifluorohex-4-en-2-yl]oxypropanoic acid?
3-[(Z,3E)-3-ethylidene-1,1,1-trifluorohex-4-en-2-yl]oxypropanoic acid has a molecular weight of 252.23 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z,3E)-3-ethylidene-1,1,1-trifluorohex-4-en-2-yl]oxypropanoic acid is sourced from PubChem (CID 126494326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).