[2-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)-2-adamantyl] 2-methylprop-2-enoate

C17H21F5O3 — CID 58995473

IUPAC[2-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)-2-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(F)(F)C(O)C(F)(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H21F5O3/c1-8(2)13(23)25-15(16(18,19)14(24)17(20,21)22)11-4-9-3-10(6-11)7-12(15)5-9/h9-12,14,24H,1,3-7H2,2H3
InChIKeyYEHDVRUABHDHCK-UHFFFAOYSA-N
MW368.34 g/mol
LogP3.86
Rot. Bonds4

About [2-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)-2-adamantyl] 2-methylprop-2-enoate

[2-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)-2-adamantyl] 2-methylprop-2-enoate (PubChem CID 58995473) has the molecular formula C17H21F5O3 and a molecular weight of 368.34 g/mol. Its IUPAC name is [2-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)-2-adamantyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)-2-adamantyl] 2-methylprop-2-enoate
PubChem CID58995473
Molecular FormulaC17H21F5O3
Molecular Weight368.34 g/mol
Exact Mass368.14
IUPAC Name[2-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)-2-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(F)(F)C(O)C(F)(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H21F5O3/c1-8(2)13(23)25-15(16(18,19)14(24)17(20,21)22)11-4-9-3-10(6-11)7-12(15)5-9/h9-12,14,24H,1,3-7H2,2H3
InChIKeyYEHDVRUABHDHCK-UHFFFAOYSA-N
XLogP3.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 53.86
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-Ethyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 10063480
(2-Butyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 10359280
2-(2-Trifluoromethyl-2-propenoyloxy)-2-methyladamantane
CID 11300692
(2-Propyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 23399642
(1,3,4,4,5,6,6,7,8,8,9,9,10,10-Tetradecafluoro-2-methyl-2-adamantyl) 2-methylprop-2-enoate
CID 23544895
(2-Ethyl-1,3,4,4,5,6,6,7,8,8,9,9,10,10-tetradecafluoro-2-adamantyl) 2-methylprop-2-enoate
CID 23544906
(2-Ethyl-2-adamantyl) 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate
CID 23556522
[1-(1-Adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate
CID 57824215
[2-(2,2,2-Trifluoroethyl)-2-adamantyl] 2-methylprop-2-enoate
CID 57824221
[1-(2-Adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate
CID 57824226
[2-[2-Oxo-2-(3,3,5,5-tetrafluorohexoxy)ethyl]-2-adamantyl] 2-methylprop-2-enoate
CID 58079109
[10-(1,1,1-Trifluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl] 2-methylprop-2-enoate
CID 58226161

Frequently Asked Questions

What is the IUPAC name of [2-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)-2-adamantyl] 2-methylprop-2-enoate?
The IUPAC name of [2-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)-2-adamantyl] 2-methylprop-2-enoate (CID 58995473) is [2-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)-2-adamantyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)-2-adamantyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)-2-adamantyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C(F)(F)C(O)C(F)(F)F)C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)-2-adamantyl] 2-methylprop-2-enoate?
The InChIKey is YEHDVRUABHDHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F5O3/c1-8(2)13(23)25-15(16(18,19)14(24)17(20,21)22)11-4-9-3-10(6-11)7-12(15)5-9/h9-12,14,24H,1,3-7H2,2H3.
What are the key properties of [2-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)-2-adamantyl] 2-methylprop-2-enoate?
[2-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)-2-adamantyl] 2-methylprop-2-enoate has a molecular weight of 368.34 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)-2-adamantyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58995473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).