1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl 2,2,2-trifluoroacetate

C22H19F3O2 — CID 14265369

IUPAC1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl 2,2,2-trifluoroacetate
SMILESO=C(OC12C3C4C5C6C7C8C5C3C3C8C5C7C7C6C4C1C7C5C32)C(F)(F)F
InChIInChI=1S/C22H19F3O2/c23-22(24,25)20(26)27-21-17-11-5-2-1-3-7(5)13(17)15-9(3)10-4(1)8-6(2)12(11)18(21)14(8)16(10)19(15)21/h1-19H
InChIKeyVWEHEQAELOIJAO-UHFFFAOYSA-N
MW372.39 g/mol
LogP2.69
Rot. Bonds1

About 1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl 2,2,2-trifluoroacetate

1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl 2,2,2-trifluoroacetate (PubChem CID 14265369) has the molecular formula C22H19F3O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl 2,2,2-trifluoroacetate
PubChem CID14265369
Molecular FormulaC22H19F3O2
Molecular Weight372.39 g/mol
Exact Mass372.13
IUPAC Name1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl 2,2,2-trifluoroacetate
SMILESO=C(OC12C3C4C5C6C7C8C5C3C3C8C5C7C7C6C4C1C7C5C32)C(F)(F)F
InChIInChI=1S/C22H19F3O2/c23-22(24,25)20(26)27-21-17-11-5-2-1-3-7(5)13(17)15-9(3)10-4(1)8-6(2)12(11)18(21)14(8)16(10)19(15)21/h1-19H
InChIKeyVWEHEQAELOIJAO-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl 2,2,2-trifluoroacetate?
The IUPAC name of 1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl 2,2,2-trifluoroacetate (CID 14265369) is 1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl 2,2,2-trifluoroacetate?
The canonical SMILES for 1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl 2,2,2-trifluoroacetate is O=C(OC12C3C4C5C6C7C8C5C3C3C8C5C7C7C6C4C1C7C5C32)C(F)(F)F.
What is the InChIKey of 1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl 2,2,2-trifluoroacetate?
The InChIKey is VWEHEQAELOIJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3O2/c23-22(24,25)20(26)27-21-17-11-5-2-1-3-7(5)13(17)15-9(3)10-4(1)8-6(2)12(11)18(21)14(8)16(10)19(15)21/h1-19H.
What are the key properties of 1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl 2,2,2-trifluoroacetate?
1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl 2,2,2-trifluoroacetate has a molecular weight of 372.39 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 14265369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).