[1-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl] prop-2-enoate

C9H12F4O4 — CID 152734803

IUPAC[1-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl] prop-2-enoate
SMILESC=CC(=O)OC(O)CCOCC(F)(F)C(F)F
InChIInChI=1S/C9H12F4O4/c1-2-6(14)17-7(15)3-4-16-5-9(12,13)8(10)11/h2,7-8,15H,1,3-5H2
InChIKeyZYJKNXKEIDSEBW-UHFFFAOYSA-N
MW260.18 g/mol
LogP1.34
Rot. Bonds8

About [1-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl] prop-2-enoate

[1-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl] prop-2-enoate (PubChem CID 152734803) has the molecular formula C9H12F4O4 and a molecular weight of 260.18 g/mol. Its IUPAC name is [1-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl] prop-2-enoate.

Molecular Properties

Compound Name[1-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl] prop-2-enoate
PubChem CID152734803
Molecular FormulaC9H12F4O4
Molecular Weight260.18 g/mol
Exact Mass260.07
IUPAC Name[1-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl] prop-2-enoate
SMILESC=CC(=O)OC(O)CCOCC(F)(F)C(F)F
InChIInChI=1S/C9H12F4O4/c1-2-6(14)17-7(15)3-4-16-5-9(12,13)8(10)11/h2,7-8,15H,1,3-5H2
InChIKeyZYJKNXKEIDSEBW-UHFFFAOYSA-N
XLogP1.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.18
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluoro-1-hydroxydodecyl) prop-2-enoate
CID 151340565
[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-1-hydroxy-12-(trifluoromethyl)tridecyl] prop-2-enoate
CID 151526100
(6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-1-hydroxyundecyl) prop-2-enoate
CID 150825127
2-[2-(2,2,3,3-tetrafluoropropoxy)ethoxy]ethanol
CID 97109325
[3-[2-(3-but-2-enoyloxy-3-hydroxypropoxy)ethoxy]-1-hydroxypropyl] but-2-enoate
CID 57061220
[(1S)-1-hydroxypropyl] prop-2-enoate
CID 88739010
1-hydroxyoctyl prop-2-enoate
CID 22340227
1-hydroxybutyl prop-2-enoate;prop-2-en-1-ol
CID 88525550
methyl prop-2-enoate;2,2,3,3-tetrafluoropropyl 2-methylprop-2-enoate
CID 174893406
1,1,1,3,3-pentafluoropropan-2-yl prop-2-enoate
CID 87389803
ethoxyethane;1-hydroxypropyl prop-2-enoate
CID 174930262
(4S)-4-(2,2,3,3-tetrafluoropropoxy)pent-1-en-3-one
CID 167252091

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl] prop-2-enoate?
The IUPAC name of [1-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl] prop-2-enoate (CID 152734803) is [1-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl] prop-2-enoate.
What is the SMILES notation for [1-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl] prop-2-enoate?
The canonical SMILES for [1-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl] prop-2-enoate is C=CC(=O)OC(O)CCOCC(F)(F)C(F)F.
What is the InChIKey of [1-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl] prop-2-enoate?
The InChIKey is ZYJKNXKEIDSEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F4O4/c1-2-6(14)17-7(15)3-4-16-5-9(12,13)8(10)11/h2,7-8,15H,1,3-5H2.
What are the key properties of [1-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl] prop-2-enoate?
[1-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl] prop-2-enoate has a molecular weight of 260.18 g/mol, XLogP of 1.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl] prop-2-enoate is sourced from PubChem (CID 152734803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).