methyl (E)-2-hydroxy-2-(trifluoromethyl)oct-4-enoate

C10H15F3O3 — CID 14761575

IUPACmethyl (E)-2-hydroxy-2-(trifluoromethyl)oct-4-enoate
SMILESCCC/C=C/CC(O)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C10H15F3O3/c1-3-4-5-6-7-9(15,8(14)16-2)10(11,12)13/h5-6,15H,3-4,7H2,1-2H3/b6-5+
InChIKeyLDULCOLGJIHFLC-AATRIKPKSA-N
MW240.22 g/mol
LogP2.20
Rot. Bonds5

About methyl (E)-2-hydroxy-2-(trifluoromethyl)oct-4-enoate

methyl (E)-2-hydroxy-2-(trifluoromethyl)oct-4-enoate (PubChem CID 14761575) has the molecular formula C10H15F3O3 and a molecular weight of 240.22 g/mol. Its IUPAC name is methyl (E)-2-hydroxy-2-(trifluoromethyl)oct-4-enoate.

Molecular Properties

Compound Namemethyl (E)-2-hydroxy-2-(trifluoromethyl)oct-4-enoate
PubChem CID14761575
Molecular FormulaC10H15F3O3
Molecular Weight240.22 g/mol
Exact Mass240.10
IUPAC Namemethyl (E)-2-hydroxy-2-(trifluoromethyl)oct-4-enoate
SMILESCCC/C=C/CC(O)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C10H15F3O3/c1-3-4-5-6-7-9(15,8(14)16-2)10(11,12)13/h5-6,15H,3-4,7H2,1-2H3/b6-5+
InChIKeyLDULCOLGJIHFLC-AATRIKPKSA-N
XLogP2.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl (E)-2-hydroxy-2-(trifluoromethyl)oct-4-enoate?
The IUPAC name of methyl (E)-2-hydroxy-2-(trifluoromethyl)oct-4-enoate (CID 14761575) is methyl (E)-2-hydroxy-2-(trifluoromethyl)oct-4-enoate.
What is the SMILES notation for methyl (E)-2-hydroxy-2-(trifluoromethyl)oct-4-enoate?
The canonical SMILES for methyl (E)-2-hydroxy-2-(trifluoromethyl)oct-4-enoate is CCC/C=C/CC(O)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl (E)-2-hydroxy-2-(trifluoromethyl)oct-4-enoate?
The InChIKey is LDULCOLGJIHFLC-AATRIKPKSA-N. The full InChI is InChI=1S/C10H15F3O3/c1-3-4-5-6-7-9(15,8(14)16-2)10(11,12)13/h5-6,15H,3-4,7H2,1-2H3/b6-5+.
What are the key properties of methyl (E)-2-hydroxy-2-(trifluoromethyl)oct-4-enoate?
methyl (E)-2-hydroxy-2-(trifluoromethyl)oct-4-enoate has a molecular weight of 240.22 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-hydroxy-2-(trifluoromethyl)oct-4-enoate is sourced from PubChem (CID 14761575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).