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

C19H24F6O3 — CID 59126153

IUPAC[1-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC12CC3CC(CC(C3)C1)C2)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H24F6O3/c1-10(2)15(26)28-14(17(27,18(20,21)22)19(23,24)25)9-16-6-11-3-12(7-16)5-13(4-11)8-16/h11-14,27H,1,3-9H2,2H3
InChIKeyBXVYEEYVHLIDDU-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.94
Rot. Bonds5

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

[1-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2-methylprop-2-enoate (PubChem CID 59126153) has the molecular formula C19H24F6O3 and a molecular weight of 414.39 g/mol. Its IUPAC name is [1-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2-methylprop-2-enoate
PubChem CID59126153
Molecular FormulaC19H24F6O3
Molecular Weight414.39 g/mol
Exact Mass414.16
IUPAC Name[1-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC12CC3CC(CC(C3)C1)C2)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H24F6O3/c1-10(2)15(26)28-14(17(27,18(20,21)22)19(23,24)25)9-16-6-11-3-12(7-16)5-13(4-11)8-16/h11-14,27H,1,3-9H2,2H3
InChIKeyBXVYEEYVHLIDDU-UHFFFAOYSA-N
XLogP4.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.94
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-(trifluoromethyl)butan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2-methylprop-2-enoate (CID 59126153) is [1-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC12CC3CC(CC(C3)C1)C2)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2-methylprop-2-enoate?
The InChIKey is BXVYEEYVHLIDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F6O3/c1-10(2)15(26)28-14(17(27,18(20,21)22)19(23,24)25)9-16-6-11-3-12(7-16)5-13(4-11)8-16/h11-14,27H,1,3-9H2,2H3.
What are the key properties of [1-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2-methylprop-2-enoate?
[1-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2-methylprop-2-enoate has a molecular weight of 414.39 g/mol, XLogP of 4.94, 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-(trifluoromethyl)butan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 59126153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).