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

C15H8F14O2 — CID 23544905

IUPAC(2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-adamantyl) prop-2-enoate
SMILESC=CC(=O)OC1(CC)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/C15H8F14O2/c1-3-5(30)31-6(4-2)7(16)11(20,21)9(18)13(24,25)8(6,17)14(26,27)10(19,12(7,22)23)15(9,28)29/h3H,1,4H2,2H3
InChIKeyYPNBKBDVMKDWOC-UHFFFAOYSA-N
MW486.20 g/mol
LogP4.91
Rot. Bonds3

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

(2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-adamantyl) prop-2-enoate (PubChem CID 23544905) has the molecular formula C15H8F14O2 and a molecular weight of 486.20 g/mol. Its IUPAC name is (2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-adamantyl) prop-2-enoate.

Molecular Properties

Compound Name(2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-adamantyl) prop-2-enoate
PubChem CID23544905
Molecular FormulaC15H8F14O2
Molecular Weight486.20 g/mol
Exact Mass486.03
IUPAC Name(2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-adamantyl) prop-2-enoate
SMILESC=CC(=O)OC1(CC)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/C15H8F14O2/c1-3-5(30)31-6(4-2)7(16)11(20,21)9(18)13(24,25)8(6,17)14(26,27)10(19,12(7,22)23)15(9,28)29/h3H,1,4H2,2H3
InChIKeyYPNBKBDVMKDWOC-UHFFFAOYSA-N
XLogP4.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.20
LogP ≤ 54.91
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 (2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-adamantyl) prop-2-enoate?
The IUPAC name of (2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-adamantyl) prop-2-enoate (CID 23544905) is (2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-adamantyl) prop-2-enoate.
What is the SMILES notation for (2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-adamantyl) prop-2-enoate?
The canonical SMILES for (2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-adamantyl) prop-2-enoate is C=CC(=O)OC1(CC)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 (2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-adamantyl) prop-2-enoate?
The InChIKey is YPNBKBDVMKDWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F14O2/c1-3-5(30)31-6(4-2)7(16)11(20,21)9(18)13(24,25)8(6,17)14(26,27)10(19,12(7,22)23)15(9,28)29/h3H,1,4H2,2H3.
What are the key properties of (2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-adamantyl) prop-2-enoate?
(2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-adamantyl) prop-2-enoate has a molecular weight of 486.20 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-adamantyl) prop-2-enoate is sourced from PubChem (CID 23544905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).