[(Z)-1,1,1-trifluorodec-3-en-2-yl] 4-hydroxybenzoate

C17H21F3O3 — CID 139725657

IUPAC[(Z)-1,1,1-trifluorodec-3-en-2-yl] 4-hydroxybenzoate
SMILESCCCCCC/C=C\C(OC(=O)c1ccc(O)cc1)C(F)(F)F
InChIInChI=1S/C17H21F3O3/c1-2-3-4-5-6-7-8-15(17(18,19)20)23-16(22)13-9-11-14(21)12-10-13/h7-12,15,21H,2-6H2,1H3/b8-7-
InChIKeyLDLDTQKQALIHAC-FPLPWBNLSA-N
MW330.35 g/mol
LogP5.01
Rot. Bonds8

About [(Z)-1,1,1-trifluorodec-3-en-2-yl] 4-hydroxybenzoate

[(Z)-1,1,1-trifluorodec-3-en-2-yl] 4-hydroxybenzoate (PubChem CID 139725657) has the molecular formula C17H21F3O3 and a molecular weight of 330.35 g/mol. Its IUPAC name is [(Z)-1,1,1-trifluorodec-3-en-2-yl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[(Z)-1,1,1-trifluorodec-3-en-2-yl] 4-hydroxybenzoate
PubChem CID139725657
Molecular FormulaC17H21F3O3
Molecular Weight330.35 g/mol
Exact Mass330.14
IUPAC Name[(Z)-1,1,1-trifluorodec-3-en-2-yl] 4-hydroxybenzoate
SMILESCCCCCC/C=C\C(OC(=O)c1ccc(O)cc1)C(F)(F)F
InChIInChI=1S/C17H21F3O3/c1-2-3-4-5-6-7-8-15(17(18,19)20)23-16(22)13-9-11-14(21)12-10-13/h7-12,15,21H,2-6H2,1H3/b8-7-
InChIKeyLDLDTQKQALIHAC-FPLPWBNLSA-N
XLogP5.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.35
LogP ≤ 55.01
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 [(Z)-1,1,1-trifluorodec-3-en-2-yl] 4-hydroxybenzoate?
The IUPAC name of [(Z)-1,1,1-trifluorodec-3-en-2-yl] 4-hydroxybenzoate (CID 139725657) is [(Z)-1,1,1-trifluorodec-3-en-2-yl] 4-hydroxybenzoate.
What is the SMILES notation for [(Z)-1,1,1-trifluorodec-3-en-2-yl] 4-hydroxybenzoate?
The canonical SMILES for [(Z)-1,1,1-trifluorodec-3-en-2-yl] 4-hydroxybenzoate is CCCCCC/C=C\C(OC(=O)c1ccc(O)cc1)C(F)(F)F.
What is the InChIKey of [(Z)-1,1,1-trifluorodec-3-en-2-yl] 4-hydroxybenzoate?
The InChIKey is LDLDTQKQALIHAC-FPLPWBNLSA-N. The full InChI is InChI=1S/C17H21F3O3/c1-2-3-4-5-6-7-8-15(17(18,19)20)23-16(22)13-9-11-14(21)12-10-13/h7-12,15,21H,2-6H2,1H3/b8-7-.
What are the key properties of [(Z)-1,1,1-trifluorodec-3-en-2-yl] 4-hydroxybenzoate?
[(Z)-1,1,1-trifluorodec-3-en-2-yl] 4-hydroxybenzoate has a molecular weight of 330.35 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1,1,1-trifluorodec-3-en-2-yl] 4-hydroxybenzoate is sourced from PubChem (CID 139725657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).