(E)-3-(1-adamantyl)-2-ethyl-4,4,4-trifluorobut-2-enoic acid

C16H21F3O2 — CID 70117551

IUPAC(E)-3-(1-adamantyl)-2-ethyl-4,4,4-trifluorobut-2-enoic acid
SMILESCC/C(C(=O)O)=C(\C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H21F3O2/c1-2-12(14(20)21)13(16(17,18)19)15-6-9-3-10(7-15)5-11(4-9)8-15/h9-11H,2-8H2,1H3,(H,20,21)/b13-12+
InChIKeyFLFGQOKHPZZYLV-OUKQBFOZSA-N
MW302.34 g/mol
LogP4.56
Rot. Bonds3

About (E)-3-(1-adamantyl)-2-ethyl-4,4,4-trifluorobut-2-enoic acid

(E)-3-(1-adamantyl)-2-ethyl-4,4,4-trifluorobut-2-enoic acid (PubChem CID 70117551) has the molecular formula C16H21F3O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is (E)-3-(1-adamantyl)-2-ethyl-4,4,4-trifluorobut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-adamantyl)-2-ethyl-4,4,4-trifluorobut-2-enoic acid
PubChem CID70117551
Molecular FormulaC16H21F3O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name(E)-3-(1-adamantyl)-2-ethyl-4,4,4-trifluorobut-2-enoic acid
SMILESCC/C(C(=O)O)=C(\C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H21F3O2/c1-2-12(14(20)21)13(16(17,18)19)15-6-9-3-10(7-15)5-11(4-9)8-15/h9-11H,2-8H2,1H3,(H,20,21)/b13-12+
InChIKeyFLFGQOKHPZZYLV-OUKQBFOZSA-N
XLogP4.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (E)-3-(1-adamantyl)-2-ethyl-4,4,4-trifluorobut-2-enoic acid?
The IUPAC name of (E)-3-(1-adamantyl)-2-ethyl-4,4,4-trifluorobut-2-enoic acid (CID 70117551) is (E)-3-(1-adamantyl)-2-ethyl-4,4,4-trifluorobut-2-enoic acid.
What is the SMILES notation for (E)-3-(1-adamantyl)-2-ethyl-4,4,4-trifluorobut-2-enoic acid?
The canonical SMILES for (E)-3-(1-adamantyl)-2-ethyl-4,4,4-trifluorobut-2-enoic acid is CC/C(C(=O)O)=C(\C(F)(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (E)-3-(1-adamantyl)-2-ethyl-4,4,4-trifluorobut-2-enoic acid?
The InChIKey is FLFGQOKHPZZYLV-OUKQBFOZSA-N. The full InChI is InChI=1S/C16H21F3O2/c1-2-12(14(20)21)13(16(17,18)19)15-6-9-3-10(7-15)5-11(4-9)8-15/h9-11H,2-8H2,1H3,(H,20,21)/b13-12+.
What are the key properties of (E)-3-(1-adamantyl)-2-ethyl-4,4,4-trifluorobut-2-enoic acid?
(E)-3-(1-adamantyl)-2-ethyl-4,4,4-trifluorobut-2-enoic acid has a molecular weight of 302.34 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-adamantyl)-2-ethyl-4,4,4-trifluorobut-2-enoic acid is sourced from PubChem (CID 70117551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).