1,2,2,3,4,5,6,6-octafluorohexyl prop-2-enoate

C9H8F8O2 — CID 87346066

IUPAC1,2,2,3,4,5,6,6-octafluorohexyl prop-2-enoate
SMILESC=CC(=O)OC(F)C(F)(F)C(F)C(F)C(F)C(F)F
InChIInChI=1S/C9H8F8O2/c1-2-3(18)19-8(15)9(16,17)6(12)4(10)5(11)7(13)14/h2,4-8H,1H2
InChIKeyIBOQHWOQVQZION-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.93
Rot. Bonds7

About 1,2,2,3,4,5,6,6-octafluorohexyl prop-2-enoate

1,2,2,3,4,5,6,6-octafluorohexyl prop-2-enoate (PubChem CID 87346066) has the molecular formula C9H8F8O2 and a molecular weight of 300.15 g/mol. Its IUPAC name is 1,2,2,3,4,5,6,6-octafluorohexyl prop-2-enoate.

Molecular Properties

Compound Name1,2,2,3,4,5,6,6-octafluorohexyl prop-2-enoate
PubChem CID87346066
Molecular FormulaC9H8F8O2
Molecular Weight300.15 g/mol
Exact Mass300.04
IUPAC Name1,2,2,3,4,5,6,6-octafluorohexyl prop-2-enoate
SMILESC=CC(=O)OC(F)C(F)(F)C(F)C(F)C(F)C(F)F
InChIInChI=1S/C9H8F8O2/c1-2-3(18)19-8(15)9(16,17)6(12)4(10)5(11)7(13)14/h2,4-8H,1H2
InChIKeyIBOQHWOQVQZION-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2,2,3,4,4-hexafluorobutyl prop-2-enoate;silane
CID 175090999
1,2,2,3,3,4,5,6,7,8,9,9-dodecafluorononyl prop-2-enoate
CID 135341747
[1,2,2,3-tetrafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl] prop-2-enoate
CID 88517162
1,1,1,3,3-pentafluoropropan-2-yl prop-2-enoate
CID 87389803
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-heptadecafluorononyl prop-2-enoate
CID 22465163
[2,2,2-trifluoro-1-(trifluoromethoxy)ethyl] prop-2-enoate
CID 139981517
1-fluoroprop-2-enyl prop-2-enoate
CID 87065178
1,1,2,3,3,3-hexafluoropropyl prop-2-enoate
CID 21470424
(3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl) prop-2-enoate
CID 58995488
[(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate
CID 57332053
(1-acetyloxy-2,2,2-trifluoroethyl) prop-2-enoate
CID 19366626
[1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl] prop-2-enoate
CID 87803092

Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,4,5,6,6-octafluorohexyl prop-2-enoate?
The IUPAC name of 1,2,2,3,4,5,6,6-octafluorohexyl prop-2-enoate (CID 87346066) is 1,2,2,3,4,5,6,6-octafluorohexyl prop-2-enoate.
What is the SMILES notation for 1,2,2,3,4,5,6,6-octafluorohexyl prop-2-enoate?
The canonical SMILES for 1,2,2,3,4,5,6,6-octafluorohexyl prop-2-enoate is C=CC(=O)OC(F)C(F)(F)C(F)C(F)C(F)C(F)F.
What is the InChIKey of 1,2,2,3,4,5,6,6-octafluorohexyl prop-2-enoate?
The InChIKey is IBOQHWOQVQZION-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F8O2/c1-2-3(18)19-8(15)9(16,17)6(12)4(10)5(11)7(13)14/h2,4-8H,1H2.
What are the key properties of 1,2,2,3,4,5,6,6-octafluorohexyl prop-2-enoate?
1,2,2,3,4,5,6,6-octafluorohexyl prop-2-enoate has a molecular weight of 300.15 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,4,5,6,6-octafluorohexyl prop-2-enoate is sourced from PubChem (CID 87346066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).