3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecyl prop-2-enoate

C15H15F13O2 — CID 87121766

IUPAC3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecyl prop-2-enoate
SMILESC=CC(=O)OCCC(F)(F)C(F)(F)CCC(F)(F)C(F)(F)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C15H15F13O2/c1-2-9(29)30-8-7-13(22,23)12(20,21)4-3-10(16,17)11(18,19)5-6-14(24,25)15(26,27)28/h2H,1,3-8H2
InChIKeyJBZXKXMRSDHBBR-UHFFFAOYSA-N
MW474.26 g/mol
LogP6.40
Rot. Bonds12

About 3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecyl prop-2-enoate

3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecyl prop-2-enoate (PubChem CID 87121766) has the molecular formula C15H15F13O2 and a molecular weight of 474.26 g/mol. Its IUPAC name is 3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecyl prop-2-enoate.

Molecular Properties

Compound Name3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecyl prop-2-enoate
PubChem CID87121766
Molecular FormulaC15H15F13O2
Molecular Weight474.26 g/mol
Exact Mass474.09
IUPAC Name3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecyl prop-2-enoate
SMILESC=CC(=O)OCCC(F)(F)C(F)(F)CCC(F)(F)C(F)(F)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C15H15F13O2/c1-2-9(29)30-8-7-13(22,23)12(20,21)4-3-10(16,17)11(18,19)5-6-14(24,25)15(26,27)28/h2H,1,3-8H2
InChIKeyJBZXKXMRSDHBBR-UHFFFAOYSA-N
XLogP6.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.26
LogP ≤ 56.40
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'}

Analyze 3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecyl prop-2-enoate with MolForge

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Related Compounds

3,3-difluorobutyl prop-2-enoate
CID 139844098
[7-(difluoromethyl)-3,3,4,4,5,5,6,6,7,8,8,8-dodecafluorooctyl] prop-2-enoate
CID 172511249
(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-8-prop-2-enoyloxyoctyl) prop-2-enoate
CID 175891344
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2,2,3,3-tetrafluoro-5-prop-2-enoyloxypentanoate
CID 88526302
2,2,3,3,3-pentafluoropropyl prop-2-enoate;2,2,2-trifluoroethyl prop-2-enoate
CID 134264826
4-O-(2-prop-2-enoyloxyethyl) 1-O-(3,3,3-trifluoropropyl) butanedioate
CID 88573928
5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl prop-2-enoate
CID 52991911
7,7,8,8,9,9,10,10,10-nonafluorodecyl prop-2-enoate
CID 118106898
10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-henicosafluorononadecyl prop-2-enoate
CID 175938284
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
5,5,6,6,7,7,8,8,9,9,10,10,11,11,13,13,15,15,16,16,16-henicosafluorohexadecyl prop-2-enoate
CID 175788473
(4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-methylheptyl) prop-2-enoate;(3,3,4,4,5,6,6,6-octafluoro-5-methylhexyl) prop-2-enoate
CID 87772990

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecyl prop-2-enoate?
The IUPAC name of 3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecyl prop-2-enoate (CID 87121766) is 3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecyl prop-2-enoate.
What is the SMILES notation for 3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecyl prop-2-enoate?
The canonical SMILES for 3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecyl prop-2-enoate is C=CC(=O)OCCC(F)(F)C(F)(F)CCC(F)(F)C(F)(F)CCC(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecyl prop-2-enoate?
The InChIKey is JBZXKXMRSDHBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F13O2/c1-2-9(29)30-8-7-13(22,23)12(20,21)4-3-10(16,17)11(18,19)5-6-14(24,25)15(26,27)28/h2H,1,3-8H2.
What are the key properties of 3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecyl prop-2-enoate?
3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecyl prop-2-enoate has a molecular weight of 474.26 g/mol, XLogP of 6.40, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecyl prop-2-enoate is sourced from PubChem (CID 87121766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).