1,2,2,3,3,4,5,6,7,8,9,9-dodecafluorononyl prop-2-enoate

C12H10F12O2 — CID 135341747

IUPAC1,2,2,3,3,4,5,6,7,8,9,9-dodecafluorononyl prop-2-enoate
SMILESC=CC(=O)OC(F)C(F)(F)C(F)(F)C(F)C(F)C(F)C(F)C(F)C(F)F
InChIInChI=1S/C12H10F12O2/c1-2-3(25)26-10(20)12(23,24)11(21,22)8(17)6(15)4(13)5(14)7(16)9(18)19/h2,4-10H,1H2
InChIKeyVWKHUROLKFUBAS-UHFFFAOYSA-N
MW414.19 g/mol
LogP4.24
Rot. Bonds10

About 1,2,2,3,3,4,5,6,7,8,9,9-dodecafluorononyl prop-2-enoate

1,2,2,3,3,4,5,6,7,8,9,9-dodecafluorononyl prop-2-enoate (PubChem CID 135341747) has the molecular formula C12H10F12O2 and a molecular weight of 414.19 g/mol. Its IUPAC name is 1,2,2,3,3,4,5,6,7,8,9,9-dodecafluorononyl prop-2-enoate.

Molecular Properties

Compound Name1,2,2,3,3,4,5,6,7,8,9,9-dodecafluorononyl prop-2-enoate
PubChem CID135341747
Molecular FormulaC12H10F12O2
Molecular Weight414.19 g/mol
Exact Mass414.05
IUPAC Name1,2,2,3,3,4,5,6,7,8,9,9-dodecafluorononyl prop-2-enoate
SMILESC=CC(=O)OC(F)C(F)(F)C(F)(F)C(F)C(F)C(F)C(F)C(F)C(F)F
InChIInChI=1S/C12H10F12O2/c1-2-3(25)26-10(20)12(23,24)11(21,22)8(17)6(15)4(13)5(14)7(16)9(18)19/h2,4-10H,1H2
InChIKeyVWKHUROLKFUBAS-UHFFFAOYSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.19
LogP ≤ 54.24
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

1,2,2,3,4,5,6,6-octafluorohexyl prop-2-enoate
CID 87346066
1,2,2,3,4,4-hexafluorobutyl prop-2-enoate;silane
CID 175090999
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-heptadecafluorononyl prop-2-enoate
CID 22465163
1,1,1,3,3-pentafluoropropan-2-yl prop-2-enoate
CID 87389803
1,2,2,3,3,4,5,5-octafluoropentyl N-ethenylcarbamate
CID 87085834
1,2,2,3,3,4,5,6,7,7-decafluoro-1-methoxyheptane
CID 174239213
[1,2,2,3-tetrafluoro-3-(1,1,2,2,3,3,3-heptafluoropropoxy)propyl] prop-2-enoate
CID 88517162
[2,2,2-trifluoro-1-(trifluoromethoxy)ethyl] prop-2-enoate
CID 139981517
1-fluoroprop-2-enyl prop-2-enoate
CID 87065178
fluoro 2,2,3,3,4,4,5,5,6,7,8,9,10,11,11-pentadecafluoroundecanoate
CID 174997199
[1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-yl] prop-2-enoate
CID 87803092
1-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethyl prop-2-enoate
CID 154160428

Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3,4,5,6,7,8,9,9-dodecafluorononyl prop-2-enoate?
The IUPAC name of 1,2,2,3,3,4,5,6,7,8,9,9-dodecafluorononyl prop-2-enoate (CID 135341747) is 1,2,2,3,3,4,5,6,7,8,9,9-dodecafluorononyl prop-2-enoate.
What is the SMILES notation for 1,2,2,3,3,4,5,6,7,8,9,9-dodecafluorononyl prop-2-enoate?
The canonical SMILES for 1,2,2,3,3,4,5,6,7,8,9,9-dodecafluorononyl prop-2-enoate is C=CC(=O)OC(F)C(F)(F)C(F)(F)C(F)C(F)C(F)C(F)C(F)C(F)F.
What is the InChIKey of 1,2,2,3,3,4,5,6,7,8,9,9-dodecafluorononyl prop-2-enoate?
The InChIKey is VWKHUROLKFUBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F12O2/c1-2-3(25)26-10(20)12(23,24)11(21,22)8(17)6(15)4(13)5(14)7(16)9(18)19/h2,4-10H,1H2.
What are the key properties of 1,2,2,3,3,4,5,6,7,8,9,9-dodecafluorononyl prop-2-enoate?
1,2,2,3,3,4,5,6,7,8,9,9-dodecafluorononyl prop-2-enoate has a molecular weight of 414.19 g/mol, XLogP of 4.24, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3,4,5,6,7,8,9,9-dodecafluorononyl prop-2-enoate is sourced from PubChem (CID 135341747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).