[1-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl] 2-methylprop-2-enoate

C19H27F3O3 — CID 58226087

IUPAC[1-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC12CC3CC(CC(C3)C1)C2)C(C)(O)C(F)(F)F
InChIInChI=1S/C19H27F3O3/c1-11(2)16(23)25-15(17(3,24)19(20,21)22)10-18-7-12-4-13(8-18)6-14(5-12)9-18/h12-15,24H,1,4-10H2,2-3H3
InChIKeyRIWKUEZJWLOJCR-UHFFFAOYSA-N
MW360.42 g/mol
LogP4.39
Rot. Bonds5

About [1-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl] 2-methylprop-2-enoate

[1-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl] 2-methylprop-2-enoate (PubChem CID 58226087) has the molecular formula C19H27F3O3 and a molecular weight of 360.42 g/mol. Its IUPAC name is [1-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl] 2-methylprop-2-enoate
PubChem CID58226087
Molecular FormulaC19H27F3O3
Molecular Weight360.42 g/mol
Exact Mass360.19
IUPAC Name[1-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC12CC3CC(CC(C3)C1)C2)C(C)(O)C(F)(F)F
InChIInChI=1S/C19H27F3O3/c1-11(2)16(23)25-15(17(3,24)19(20,21)22)10-18-7-12-4-13(8-18)6-14(5-12)9-18/h12-15,24H,1,4-10H2,2-3H3
InChIKeyRIWKUEZJWLOJCR-UHFFFAOYSA-N
XLogP4.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl] 2-methylprop-2-enoate (CID 58226087) is [1-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC12CC3CC(CC(C3)C1)C2)C(C)(O)C(F)(F)F.
What is the InChIKey of [1-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl] 2-methylprop-2-enoate?
The InChIKey is RIWKUEZJWLOJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3O3/c1-11(2)16(23)25-15(17(3,24)19(20,21)22)10-18-7-12-4-13(8-18)6-14(5-12)9-18/h12-15,24H,1,4-10H2,2-3H3.
What are the key properties of [1-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl] 2-methylprop-2-enoate?
[1-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl] 2-methylprop-2-enoate has a molecular weight of 360.42 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 58226087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).