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

C19H27F3O3 — CID 58283369

IUPAC[1-(2-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC1C2CC3CC(C2)CC1C3)C(C)(O)C(F)(F)F
InChIInChI=1S/C19H27F3O3/c1-10(2)17(23)25-16(18(3,24)19(20,21)22)9-15-13-5-11-4-12(7-13)8-14(15)6-11/h11-16,24H,1,4-9H2,2-3H3
InChIKeyAJEOYKWEAFUBNY-UHFFFAOYSA-N
MW360.42 g/mol
LogP4.25
Rot. Bonds5

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

[1-(2-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl] 2-methylprop-2-enoate (PubChem CID 58283369) has the molecular formula C19H27F3O3 and a molecular weight of 360.42 g/mol. Its IUPAC name is [1-(2-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(2-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl] 2-methylprop-2-enoate
PubChem CID58283369
Molecular FormulaC19H27F3O3
Molecular Weight360.42 g/mol
Exact Mass360.19
IUPAC Name[1-(2-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC1C2CC3CC(C2)CC1C3)C(C)(O)C(F)(F)F
InChIInChI=1S/C19H27F3O3/c1-10(2)17(23)25-16(18(3,24)19(20,21)22)9-15-13-5-11-4-12(7-13)8-14(15)6-11/h11-16,24H,1,4-9H2,2-3H3
InChIKeyAJEOYKWEAFUBNY-UHFFFAOYSA-N
XLogP4.25
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 ≤ 54.25
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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Related Compounds

2-(Methoxymethyl)adamantan-2-yl 2-methylacrylate
CID 58800752
2-(2-Adamantyl)propan-2-yl 2-(trifluoromethyl)prop-2-enoate
CID 23399641
[1-(1-Adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate
CID 57824215
[1-(2-Adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate
CID 57824226
[1-(1-Adamantyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl] 2-methylprop-2-enoate
CID 58226087
[1-(1-Adamantyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate
CID 58226167
[2-(1,1,3,3,3-Pentafluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.2]octanyl] 2-methylprop-2-enoate
CID 58995468
[2-(1,1,3,3,3-Pentafluoro-2-hydroxypropyl)-2-adamantyl] 2-methylprop-2-enoate
CID 58995473
[2-(1,1,3,3,3-Pentafluoro-2-hydroxy-2-methylpropyl)-2-adamantyl] 2-methylprop-2-enoate
CID 58995476
[1-(2-Adamantyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate
CID 58995480
[2-(1,1,3,3,3-Pentafluoro-2-hydroxypropyl)-2-bicyclo[2.2.2]octanyl] 2-methylprop-2-enoate
CID 58995546
[1-(1-Adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2-methylprop-2-enoate
CID 59126153

Frequently Asked Questions

What is the IUPAC name of [1-(2-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-(2-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl] 2-methylprop-2-enoate (CID 58283369) is [1-(2-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-(2-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-(2-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC1C2CC3CC(C2)CC1C3)C(C)(O)C(F)(F)F.
What is the InChIKey of [1-(2-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl] 2-methylprop-2-enoate?
The InChIKey is AJEOYKWEAFUBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3O3/c1-10(2)17(23)25-16(18(3,24)19(20,21)22)9-15-13-5-11-4-12(7-13)8-14(15)6-11/h11-16,24H,1,4-9H2,2-3H3.
What are the key properties of [1-(2-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl] 2-methylprop-2-enoate?
[1-(2-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 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 58283369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).