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

C13H3F15O2 — CID 22020313

IUPAC(1,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-2-adamantyl) prop-2-enoate
SMILESC=CC(=O)OC1(F)C2(F)C(F)(F)C3(F)C(F)(F)C(F)(C2(F)F)C(F)(F)C1(F)C3(F)F
InChIInChI=1S/C13H3F15O2/c1-2-3(29)30-13(28)6(16)9(20,21)4(14)8(18,19)5(15,11(6,24)25)12(26,27)7(13,17)10(4,22)23/h2H,1H2
InChIKeyMRIBEFJTEWSZDJ-UHFFFAOYSA-N
MW476.14 g/mol
LogP4.43
Rot. Bonds2

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

(1,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-2-adamantyl) prop-2-enoate (PubChem CID 22020313) has the molecular formula C13H3F15O2 and a molecular weight of 476.14 g/mol. Its IUPAC name is (1,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-2-adamantyl) prop-2-enoate.

Molecular Properties

Compound Name(1,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-2-adamantyl) prop-2-enoate
PubChem CID22020313
Molecular FormulaC13H3F15O2
Molecular Weight476.14 g/mol
Exact Mass475.99
IUPAC Name(1,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-2-adamantyl) prop-2-enoate
SMILESC=CC(=O)OC1(F)C2(F)C(F)(F)C3(F)C(F)(F)C(F)(C2(F)F)C(F)(F)C1(F)C3(F)F
InChIInChI=1S/C13H3F15O2/c1-2-3(29)30-13(28)6(16)9(20,21)4(14)8(18,19)5(15,11(6,24)25)12(26,27)7(13,17)10(4,22)23/h2H,1H2
InChIKeyMRIBEFJTEWSZDJ-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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Frequently Asked Questions

What is the IUPAC name of (1,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-2-adamantyl) prop-2-enoate?
The IUPAC name of (1,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-2-adamantyl) prop-2-enoate (CID 22020313) is (1,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-2-adamantyl) prop-2-enoate.
What is the SMILES notation for (1,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-2-adamantyl) prop-2-enoate?
The canonical SMILES for (1,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-2-adamantyl) prop-2-enoate is C=CC(=O)OC1(F)C2(F)C(F)(F)C3(F)C(F)(F)C(F)(C2(F)F)C(F)(F)C1(F)C3(F)F.
What is the InChIKey of (1,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-2-adamantyl) prop-2-enoate?
The InChIKey is MRIBEFJTEWSZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H3F15O2/c1-2-3(29)30-13(28)6(16)9(20,21)4(14)8(18,19)5(15,11(6,24)25)12(26,27)7(13,17)10(4,22)23/h2H,1H2.
What are the key properties of (1,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-2-adamantyl) prop-2-enoate?
(1,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-2-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 (1,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-2-adamantyl) prop-2-enoate is sourced from PubChem (CID 22020313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).