(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) prop-2-enoate

C13H3F15O2 — CID 10174119

IUPAC(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) prop-2-enoate
SMILESC=CC(=O)OC12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F
InChIInChI=1S/C13H3F15O2/c1-2-3(29)30-7-11(23,24)4(14)8(17,18)5(15,12(7,25)26)10(21,22)6(16,9(4,19)20)13(7,27)28/h2H,1H2
InChIKeyVKDWOLLHINQPJL-UHFFFAOYSA-N
MW476.14 g/mol
LogP4.43
Rot. Bonds2

About (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) prop-2-enoate

(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) prop-2-enoate (PubChem CID 10174119) has the molecular formula C13H3F15O2 and a molecular weight of 476.14 g/mol. Its IUPAC name is (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) prop-2-enoate.

Molecular Properties

Compound Name(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) prop-2-enoate
PubChem CID10174119
Molecular FormulaC13H3F15O2
Molecular Weight476.14 g/mol
Exact Mass475.99
IUPAC Name(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) prop-2-enoate
SMILESC=CC(=O)OC12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F
InChIInChI=1S/C13H3F15O2/c1-2-3(29)30-7-11(23,24)4(14)8(17,18)5(15,12(7,25)26)10(21,22)6(16,9(4,19)20)13(7,27)28/h2H,1H2
InChIKeyVKDWOLLHINQPJL-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.14
LogP ≤ 54.43
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

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CID 11390128
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(1,3,4,4,5,6,6,7,8,8,9,9,10,10-Tetradecafluoro-2-methyl-2-adamantyl) prop-2-enoate
CID 12135723
(2,2,3,4,4,5,6,6,8,8,9,9,10,10-Tetradecafluoro-7-prop-2-enoyloxy-1-adamantyl) prop-2-enoate
CID 12135724
1-Adamantyl 2,3,3-trifluoroprop-2-enoate
CID 14568423
(1,2,3,4,4,5,6,6,7,8,8,9,9,10,10-Pentadecafluoro-2-adamantyl) prop-2-enoate
CID 22020313
Methacrylic acid 2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoroadamantane-1-yl ester
CID 23544896
(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-Pentadecafluoro-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 23544897
(2,2,3,4,4,6,6,8,8,9,9,10,10-Tridecafluoro-5,7-dihydroxy-1-adamantyl) prop-2-enoate
CID 23544901
[2,2,3,4,4,6,6,8,8,9,9,10,10-Tridecafluoro-5,7-di(prop-2-enoyloxy)-1-adamantyl] prop-2-enoate
CID 23544904
(2-Ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-adamantyl) prop-2-enoate
CID 23544905
[2,2,3,3,4,4,5,6,6,7,8,8,9,9-Tetradecafluoro-7-(fluoromethyl)-1-bicyclo[3.3.1]nonanyl] prop-2-enoate
CID 57603565

Frequently Asked Questions

What is the IUPAC name of (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) prop-2-enoate?
The IUPAC name of (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) prop-2-enoate (CID 10174119) is (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) prop-2-enoate.
What is the SMILES notation for (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) prop-2-enoate?
The canonical SMILES for (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) prop-2-enoate is C=CC(=O)OC12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F.
What is the InChIKey of (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) prop-2-enoate?
The InChIKey is VKDWOLLHINQPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H3F15O2/c1-2-3(29)30-7-11(23,24)4(14)8(17,18)5(15,12(7,25)26)10(21,22)6(16,9(4,19)20)13(7,27)28/h2H,1H2.
What are the key properties of (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) prop-2-enoate?
(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) prop-2-enoate has a molecular weight of 476.14 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) prop-2-enoate is sourced from PubChem (CID 10174119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).