[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

C21H31F3O3 — CID 58226161

IUPAC[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
SMILESC=C(C)C(=O)OC1C2CCCCC2C(C(C)(O)C(F)(F)F)C2CCCCC21
InChIInChI=1S/C21H31F3O3/c1-12(2)19(25)27-18-15-10-6-4-8-13(15)17(20(3,26)21(22,23)24)14-9-5-7-11-16(14)18/h13-18,26H,1,4-11H2,2-3H3
InChIKeyCZZWTUKIJKYGAJ-UHFFFAOYSA-N
MW388.47 g/mol
LogP5.03
Rot. Bonds3

About [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

[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 (PubChem CID 58226161) has the molecular formula C21H31F3O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID58226161
Molecular FormulaC21H31F3O3
Molecular Weight388.47 g/mol
Exact Mass388.22
IUPAC Name[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
SMILESC=C(C)C(=O)OC1C2CCCCC2C(C(C)(O)C(F)(F)F)C2CCCCC21
InChIInChI=1S/C21H31F3O3/c1-12(2)19(25)27-18-15-10-6-4-8-13(15)17(20(3,26)21(22,23)24)14-9-5-7-11-16(14)18/h13-18,26H,1,4-11H2,2-3H3
InChIKeyCZZWTUKIJKYGAJ-UHFFFAOYSA-N
XLogP5.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(C)C(=O)OC1C2CCCCC2C(C(C)(O)C(F)(F)F)C2CCCCC21.
What is the InChIKey of [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?
The InChIKey is CZZWTUKIJKYGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3O3/c1-12(2)19(25)27-18-15-10-6-4-8-13(15)17(20(3,26)21(22,23)24)14-9-5-7-11-16(14)18/h13-18,26H,1,4-11H2,2-3H3.
What are the key properties of [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?
[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 has a molecular weight of 388.47 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 58226161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).