(2R)-2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypropanoic acid

C11H13F3O3 — CID 89016387

IUPAC(2R)-2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypropanoic acid
SMILESC=C(/C=C\C(=C/C)C(F)(F)F)O[C@H](C)C(=O)O
InChIInChI=1S/C11H13F3O3/c1-4-9(11(12,13)14)6-5-7(2)17-8(3)10(15)16/h4-6,8H,2H2,1,3H3,(H,15,16)/b6-5-,9-4+/t8-/m1/s1
InChIKeySSPIQAVYXWGENE-BHRCAFGWSA-N
MW250.22 g/mol
LogP3.05
Rot. Bonds5

About (2R)-2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypropanoic acid

(2R)-2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypropanoic acid (PubChem CID 89016387) has the molecular formula C11H13F3O3 and a molecular weight of 250.22 g/mol. Its IUPAC name is (2R)-2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypropanoic acid
PubChem CID89016387
Molecular FormulaC11H13F3O3
Molecular Weight250.22 g/mol
Exact Mass250.08
IUPAC Name(2R)-2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypropanoic acid
SMILESC=C(/C=C\C(=C/C)C(F)(F)F)O[C@H](C)C(=O)O
InChIInChI=1S/C11H13F3O3/c1-4-9(11(12,13)14)6-5-7(2)17-8(3)10(15)16/h4-6,8H,2H2,1,3H3,(H,15,16)/b6-5-,9-4+/t8-/m1/s1
InChIKeySSPIQAVYXWGENE-BHRCAFGWSA-N
XLogP3.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2R)-2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 68062986
CID 68062986
CID 87126475
CID 87126475
CID 123750938
CID 123750938
CID 142110891
CID 142110891
CID 142848551
CID 142848551
CID 143043821
CID 143043821
CID 144272205
CID 144272205
CID 151354611
CID 151354611
CID 156646685
CID 156646685
CID 160177766
CID 160177766
CID 161796242
CID 161796242
CID 19091998
CID 19091998

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypropanoic acid?
The IUPAC name of (2R)-2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypropanoic acid (CID 89016387) is (2R)-2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypropanoic acid.
What is the SMILES notation for (2R)-2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypropanoic acid?
The canonical SMILES for (2R)-2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypropanoic acid is C=C(/C=C\C(=C/C)C(F)(F)F)O[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypropanoic acid?
The InChIKey is SSPIQAVYXWGENE-BHRCAFGWSA-N. The full InChI is InChI=1S/C11H13F3O3/c1-4-9(11(12,13)14)6-5-7(2)17-8(3)10(15)16/h4-6,8H,2H2,1,3H3,(H,15,16)/b6-5-,9-4+/t8-/m1/s1.
What are the key properties of (2R)-2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypropanoic acid?
(2R)-2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypropanoic acid has a molecular weight of 250.22 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]oxypropanoic acid is sourced from PubChem (CID 89016387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).