[4,4,4-trifluoro-3-hydroxy-3-methyl-1-(7-tetracyclo[5.2.1.03,5.03,9]decanyl)butan-2-yl] 2-methylprop-2-enoate

C19H25F3O3 — CID 163857038

IUPAC[4,4,4-trifluoro-3-hydroxy-3-methyl-1-(7-tetracyclo[5.2.1.03,5.03,9]decanyl)butan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC12CC3CC4(CC4C1)C3C2)C(C)(O)C(F)(F)F
InChIInChI=1S/C19H25F3O3/c1-10(2)15(23)25-14(16(3,24)19(20,21)22)9-17-4-11-5-18(13(11)8-17)7-12(18)6-17/h11-14,24H,1,4-9H2,2-3H3
InChIKeyOZERBAGGQHLVHO-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.00
Rot. Bonds5

About [4,4,4-trifluoro-3-hydroxy-3-methyl-1-(7-tetracyclo[5.2.1.03,5.03,9]decanyl)butan-2-yl] 2-methylprop-2-enoate

[4,4,4-trifluoro-3-hydroxy-3-methyl-1-(7-tetracyclo[5.2.1.03,5.03,9]decanyl)butan-2-yl] 2-methylprop-2-enoate (PubChem CID 163857038) has the molecular formula C19H25F3O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is [4,4,4-trifluoro-3-hydroxy-3-methyl-1-(7-tetracyclo[5.2.1.03,5.03,9]decanyl)butan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4,4,4-trifluoro-3-hydroxy-3-methyl-1-(7-tetracyclo[5.2.1.03,5.03,9]decanyl)butan-2-yl] 2-methylprop-2-enoate
PubChem CID163857038
Molecular FormulaC19H25F3O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name[4,4,4-trifluoro-3-hydroxy-3-methyl-1-(7-tetracyclo[5.2.1.03,5.03,9]decanyl)butan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC12CC3CC4(CC4C1)C3C2)C(C)(O)C(F)(F)F
InChIInChI=1S/C19H25F3O3/c1-10(2)15(23)25-14(16(3,24)19(20,21)22)9-17-4-11-5-18(13(11)8-17)7-12(18)6-17/h11-14,24H,1,4-9H2,2-3H3
InChIKeyOZERBAGGQHLVHO-UHFFFAOYSA-N
XLogP4.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4,4,4-trifluoro-3-hydroxy-3-methyl-1-(7-tetracyclo[5.2.1.03,5.03,9]decanyl)butan-2-yl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[1-(2-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl] 2-methylprop-2-enoate
CID 118360929
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CID 58445805
(7,7,7-trifluoro-2,2-dimethylheptan-3-yl) 2-methylprop-2-enoate
CID 170129104
[1-[3,3-dimethyl-2-(2-methylprop-2-enoyloxy)butyl]peroxy-3,3-dimethylbutan-2-yl] 2-methylprop-2-enoate
CID 88658910
[2-acetyloxy-1,1,1-trifluoro-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate
CID 118548748
(1,1-dichloro-1-silylbutan-2-yl) 2-methylprop-2-enoate
CID 173234354
1,2,2,3,3,4,4,4-octafluorobutyl 2-methylprop-2-enoate
CID 22610830
(4,4-difluoro-5-oxoheptan-3-yl) 2-methylprop-2-enoate
CID 152616428
(4,4,4-trifluoro-1-hydroxy-1-methoxybutan-2-yl) 2-methylprop-2-enoate
CID 139912990
1,3-bis[(2-cyclopentyl-2,2-difluoroacetyl)oxy]propan-2-yl 2-methylprop-2-enoate
CID 121329839
[3,3,3-trifluoro-2-hydroxy-1-phenyl-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate
CID 129120853
[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-methylprop-2-enoate
CID 11199384

Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-3-hydroxy-3-methyl-1-(7-tetracyclo[5.2.1.03,5.03,9]decanyl)butan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [4,4,4-trifluoro-3-hydroxy-3-methyl-1-(7-tetracyclo[5.2.1.03,5.03,9]decanyl)butan-2-yl] 2-methylprop-2-enoate (CID 163857038) is [4,4,4-trifluoro-3-hydroxy-3-methyl-1-(7-tetracyclo[5.2.1.03,5.03,9]decanyl)butan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [4,4,4-trifluoro-3-hydroxy-3-methyl-1-(7-tetracyclo[5.2.1.03,5.03,9]decanyl)butan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [4,4,4-trifluoro-3-hydroxy-3-methyl-1-(7-tetracyclo[5.2.1.03,5.03,9]decanyl)butan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC12CC3CC4(CC4C1)C3C2)C(C)(O)C(F)(F)F.
What is the InChIKey of [4,4,4-trifluoro-3-hydroxy-3-methyl-1-(7-tetracyclo[5.2.1.03,5.03,9]decanyl)butan-2-yl] 2-methylprop-2-enoate?
The InChIKey is OZERBAGGQHLVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3O3/c1-10(2)15(23)25-14(16(3,24)19(20,21)22)9-17-4-11-5-18(13(11)8-17)7-12(18)6-17/h11-14,24H,1,4-9H2,2-3H3.
What are the key properties of [4,4,4-trifluoro-3-hydroxy-3-methyl-1-(7-tetracyclo[5.2.1.03,5.03,9]decanyl)butan-2-yl] 2-methylprop-2-enoate?
[4,4,4-trifluoro-3-hydroxy-3-methyl-1-(7-tetracyclo[5.2.1.03,5.03,9]decanyl)butan-2-yl] 2-methylprop-2-enoate has a molecular weight of 358.40 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,4-trifluoro-3-hydroxy-3-methyl-1-(7-tetracyclo[5.2.1.03,5.03,9]decanyl)butan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 163857038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).