(Z)-3-(1-adamantyl)-4,4,4-trifluoro-2-methylbut-2-enoic acid

C15H19F3O2 — CID 70117844

IUPAC(Z)-3-(1-adamantyl)-4,4,4-trifluoro-2-methylbut-2-enoic acid
SMILESC/C(C(=O)O)=C(/C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H19F3O2/c1-8(13(19)20)12(15(16,17)18)14-5-9-2-10(6-14)4-11(3-9)7-14/h9-11H,2-7H2,1H3,(H,19,20)/b12-8-
InChIKeyGDIAFQXMKAFXAP-WQLSENKSSA-N
MW288.31 g/mol
LogP4.17
Rot. Bonds2

About (Z)-3-(1-adamantyl)-4,4,4-trifluoro-2-methylbut-2-enoic acid

(Z)-3-(1-adamantyl)-4,4,4-trifluoro-2-methylbut-2-enoic acid (PubChem CID 70117844) has the molecular formula C15H19F3O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is (Z)-3-(1-adamantyl)-4,4,4-trifluoro-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(1-adamantyl)-4,4,4-trifluoro-2-methylbut-2-enoic acid
PubChem CID70117844
Molecular FormulaC15H19F3O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name(Z)-3-(1-adamantyl)-4,4,4-trifluoro-2-methylbut-2-enoic acid
SMILESC/C(C(=O)O)=C(/C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H19F3O2/c1-8(13(19)20)12(15(16,17)18)14-5-9-2-10(6-14)4-11(3-9)7-14/h9-11H,2-7H2,1H3,(H,19,20)/b12-8-
InChIKeyGDIAFQXMKAFXAP-WQLSENKSSA-N
XLogP4.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 54.17
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 (Z)-3-(1-adamantyl)-4,4,4-trifluoro-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-3-(1-adamantyl)-4,4,4-trifluoro-2-methylbut-2-enoic acid (CID 70117844) is (Z)-3-(1-adamantyl)-4,4,4-trifluoro-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-3-(1-adamantyl)-4,4,4-trifluoro-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-3-(1-adamantyl)-4,4,4-trifluoro-2-methylbut-2-enoic acid is C/C(C(=O)O)=C(/C(F)(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (Z)-3-(1-adamantyl)-4,4,4-trifluoro-2-methylbut-2-enoic acid?
The InChIKey is GDIAFQXMKAFXAP-WQLSENKSSA-N. The full InChI is InChI=1S/C15H19F3O2/c1-8(13(19)20)12(15(16,17)18)14-5-9-2-10(6-14)4-11(3-9)7-14/h9-11H,2-7H2,1H3,(H,19,20)/b12-8-.
What are the key properties of (Z)-3-(1-adamantyl)-4,4,4-trifluoro-2-methylbut-2-enoic acid?
(Z)-3-(1-adamantyl)-4,4,4-trifluoro-2-methylbut-2-enoic acid has a molecular weight of 288.31 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-adamantyl)-4,4,4-trifluoro-2-methylbut-2-enoic acid is sourced from PubChem (CID 70117844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).