(1,1,2,2,3,5,5,5-octafluoro-3-methylpentyl) prop-2-enoate

C9H8F8O2 — CID 175460309

IUPAC(1,1,2,2,3,5,5,5-octafluoro-3-methylpentyl) prop-2-enoate
SMILESC=CC(=O)OC(F)(F)C(F)(F)C(C)(F)CC(F)(F)F
InChIInChI=1S/C9H8F8O2/c1-3-5(18)19-9(16,17)8(14,15)6(2,10)4-7(11,12)13/h3H,1,4H2,2H3
InChIKeyHHSFRKCFJAQCGU-UHFFFAOYSA-N
MW300.15 g/mol
LogP3.62
Rot. Bonds5

About (1,1,2,2,3,5,5,5-octafluoro-3-methylpentyl) prop-2-enoate

(1,1,2,2,3,5,5,5-octafluoro-3-methylpentyl) prop-2-enoate (PubChem CID 175460309) has the molecular formula C9H8F8O2 and a molecular weight of 300.15 g/mol. Its IUPAC name is (1,1,2,2,3,5,5,5-octafluoro-3-methylpentyl) prop-2-enoate.

Molecular Properties

Compound Name(1,1,2,2,3,5,5,5-octafluoro-3-methylpentyl) prop-2-enoate
PubChem CID175460309
Molecular FormulaC9H8F8O2
Molecular Weight300.15 g/mol
Exact Mass300.04
IUPAC Name(1,1,2,2,3,5,5,5-octafluoro-3-methylpentyl) prop-2-enoate
SMILESC=CC(=O)OC(F)(F)C(F)(F)C(C)(F)CC(F)(F)F
InChIInChI=1S/C9H8F8O2/c1-3-5(18)19-9(16,17)8(14,15)6(2,10)4-7(11,12)13/h3H,1,4H2,2H3
InChIKeyHHSFRKCFJAQCGU-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,10,10,10-nonadecafluorodecyl prop-2-enoate
CID 87227707
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-nonacosafluorotetradecyl prop-2-enoate
CID 20977299
1,1,3,3,3-pentafluoropropyl prop-2-enoate;trifluoromethyl prop-2-enoate
CID 123690892
1,1,2,2,3,3,4,4,5,5,6,6,7,7,12,12,12-heptadecafluorododecyl prop-2-enoate
CID 87847189
1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecyl prop-2-enoate
CID 175790972
[1,1,2,2-tetrafluoro-3-(trifluoromethoxy)propyl] prop-2-enoate
CID 19824845
1,1,2,2,3,3,4,4,5,8,8,8-dodecafluorooctyl prop-2-enoate
CID 87435634
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl prop-2-enoate
CID 87290750
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorodecyl prop-2-enoate
CID 18679053
1,1,1,2-tetrafluoropropan-2-yl prop-2-enoate
CID 139659236
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,12,12,12-icosafluorododecyl prop-2-enoate
CID 141062357
1,1,2,2,3,3,4,4,5,5,6,6,7,10,10,10-hexadecafluorodecyl prop-2-enoate
CID 139715016

Frequently Asked Questions

What is the IUPAC name of (1,1,2,2,3,5,5,5-octafluoro-3-methylpentyl) prop-2-enoate?
The IUPAC name of (1,1,2,2,3,5,5,5-octafluoro-3-methylpentyl) prop-2-enoate (CID 175460309) is (1,1,2,2,3,5,5,5-octafluoro-3-methylpentyl) prop-2-enoate.
What is the SMILES notation for (1,1,2,2,3,5,5,5-octafluoro-3-methylpentyl) prop-2-enoate?
The canonical SMILES for (1,1,2,2,3,5,5,5-octafluoro-3-methylpentyl) prop-2-enoate is C=CC(=O)OC(F)(F)C(F)(F)C(C)(F)CC(F)(F)F.
What is the InChIKey of (1,1,2,2,3,5,5,5-octafluoro-3-methylpentyl) prop-2-enoate?
The InChIKey is HHSFRKCFJAQCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F8O2/c1-3-5(18)19-9(16,17)8(14,15)6(2,10)4-7(11,12)13/h3H,1,4H2,2H3.
What are the key properties of (1,1,2,2,3,5,5,5-octafluoro-3-methylpentyl) prop-2-enoate?
(1,1,2,2,3,5,5,5-octafluoro-3-methylpentyl) prop-2-enoate has a molecular weight of 300.15 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,2,2,3,5,5,5-octafluoro-3-methylpentyl) prop-2-enoate is sourced from PubChem (CID 175460309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).