[(E)-1,1,1-trifluoroundec-3-en-2-yl] 4-hydroxybenzoate

C18H23F3O3 — CID 139725649

IUPAC[(E)-1,1,1-trifluoroundec-3-en-2-yl] 4-hydroxybenzoate
SMILESCCCCCCC/C=C/C(OC(=O)c1ccc(O)cc1)C(F)(F)F
InChIInChI=1S/C18H23F3O3/c1-2-3-4-5-6-7-8-9-16(18(19,20)21)24-17(23)14-10-12-15(22)13-11-14/h8-13,16,22H,2-7H2,1H3/b9-8+
InChIKeyVDDUYYPRFFGPKA-CMDGGOBGSA-N
MW344.37 g/mol
LogP5.40
Rot. Bonds9

About [(E)-1,1,1-trifluoroundec-3-en-2-yl] 4-hydroxybenzoate

[(E)-1,1,1-trifluoroundec-3-en-2-yl] 4-hydroxybenzoate (PubChem CID 139725649) has the molecular formula C18H23F3O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is [(E)-1,1,1-trifluoroundec-3-en-2-yl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[(E)-1,1,1-trifluoroundec-3-en-2-yl] 4-hydroxybenzoate
PubChem CID139725649
Molecular FormulaC18H23F3O3
Molecular Weight344.37 g/mol
Exact Mass344.16
IUPAC Name[(E)-1,1,1-trifluoroundec-3-en-2-yl] 4-hydroxybenzoate
SMILESCCCCCCC/C=C/C(OC(=O)c1ccc(O)cc1)C(F)(F)F
InChIInChI=1S/C18H23F3O3/c1-2-3-4-5-6-7-8-9-16(18(19,20)21)24-17(23)14-10-12-15(22)13-11-14/h8-13,16,22H,2-7H2,1H3/b9-8+
InChIKeyVDDUYYPRFFGPKA-CMDGGOBGSA-N
XLogP5.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.37
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-1,1,1-trifluoroundec-3-en-2-yl] 4-hydroxybenzoate?
The IUPAC name of [(E)-1,1,1-trifluoroundec-3-en-2-yl] 4-hydroxybenzoate (CID 139725649) is [(E)-1,1,1-trifluoroundec-3-en-2-yl] 4-hydroxybenzoate.
What is the SMILES notation for [(E)-1,1,1-trifluoroundec-3-en-2-yl] 4-hydroxybenzoate?
The canonical SMILES for [(E)-1,1,1-trifluoroundec-3-en-2-yl] 4-hydroxybenzoate is CCCCCCC/C=C/C(OC(=O)c1ccc(O)cc1)C(F)(F)F.
What is the InChIKey of [(E)-1,1,1-trifluoroundec-3-en-2-yl] 4-hydroxybenzoate?
The InChIKey is VDDUYYPRFFGPKA-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H23F3O3/c1-2-3-4-5-6-7-8-9-16(18(19,20)21)24-17(23)14-10-12-15(22)13-11-14/h8-13,16,22H,2-7H2,1H3/b9-8+.
What are the key properties of [(E)-1,1,1-trifluoroundec-3-en-2-yl] 4-hydroxybenzoate?
[(E)-1,1,1-trifluoroundec-3-en-2-yl] 4-hydroxybenzoate has a molecular weight of 344.37 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,1,1-trifluoroundec-3-en-2-yl] 4-hydroxybenzoate is sourced from PubChem (CID 139725649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).