decyl 2,3,4,5,6-pentafluorobenzoate

C17H21F5O2 — CID 15724815

IUPACdecyl 2,3,4,5,6-pentafluorobenzoate
SMILESCCCCCCCCCCOC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H21F5O2/c1-2-3-4-5-6-7-8-9-10-24-17(23)11-12(18)14(20)16(22)15(21)13(11)19/h2-10H2,1H3
InChIKeyLXMRVZIXAUJRAE-UHFFFAOYSA-N
MW352.34 g/mol
LogP5.68
Rot. Bonds10

About decyl 2,3,4,5,6-pentafluorobenzoate

decyl 2,3,4,5,6-pentafluorobenzoate (PubChem CID 15724815) has the molecular formula C17H21F5O2 and a molecular weight of 352.34 g/mol. Its IUPAC name is decyl 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Namedecyl 2,3,4,5,6-pentafluorobenzoate
PubChem CID15724815
Molecular FormulaC17H21F5O2
Molecular Weight352.34 g/mol
Exact Mass352.15
IUPAC Namedecyl 2,3,4,5,6-pentafluorobenzoate
SMILESCCCCCCCCCCOC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H21F5O2/c1-2-3-4-5-6-7-8-9-10-24-17(23)11-12(18)14(20)16(22)15(21)13(11)19/h2-10H2,1H3
InChIKeyLXMRVZIXAUJRAE-UHFFFAOYSA-N
XLogP5.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.34
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze decyl 2,3,4,5,6-pentafluorobenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of decyl 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of decyl 2,3,4,5,6-pentafluorobenzoate (CID 15724815) is decyl 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for decyl 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for decyl 2,3,4,5,6-pentafluorobenzoate is CCCCCCCCCCOC(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of decyl 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is LXMRVZIXAUJRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F5O2/c1-2-3-4-5-6-7-8-9-10-24-17(23)11-12(18)14(20)16(22)15(21)13(11)19/h2-10H2,1H3.
What are the key properties of decyl 2,3,4,5,6-pentafluorobenzoate?
decyl 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 352.34 g/mol, XLogP of 5.68, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 15724815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).