[5-(2-hydroxy-2-methylpropoxy)-2,5-dimethyl-2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)hexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate

C31H49F3O8 — CID 129118877

IUPAC[5-(2-hydroxy-2-methylpropoxy)-2,5-dimethyl-2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)hexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CC(C)(C)OCC(C)(C)O)C(C)(C)OCC(C)(O)C(F)(F)F)(C3)C2
InChIInChI=1S/C31H49F3O8/c1-19(2)23(35)42-30-13-20-10-21(14-30)12-29(11-20,16-30)24(36)41-22(15-26(5,6)39-17-25(3,4)37)27(7,8)40-18-28(9,38)31(32,33)34/h20-22,37-38H,1,10-18H2,2-9H3
InChIKeyVPTKNCZSSIKWFR-UHFFFAOYSA-N
MW606.72 g/mol
LogP5.42
Rot. Bonds13

About [5-(2-hydroxy-2-methylpropoxy)-2,5-dimethyl-2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)hexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate

[5-(2-hydroxy-2-methylpropoxy)-2,5-dimethyl-2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)hexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate (PubChem CID 129118877) has the molecular formula C31H49F3O8 and a molecular weight of 606.72 g/mol. Its IUPAC name is [5-(2-hydroxy-2-methylpropoxy)-2,5-dimethyl-2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)hexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate.

Molecular Properties

Compound Name[5-(2-hydroxy-2-methylpropoxy)-2,5-dimethyl-2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)hexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
PubChem CID129118877
Molecular FormulaC31H49F3O8
Molecular Weight606.72 g/mol
Exact Mass606.34
IUPAC Name[5-(2-hydroxy-2-methylpropoxy)-2,5-dimethyl-2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)hexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CC(C)(C)OCC(C)(C)O)C(C)(C)OCC(C)(O)C(F)(F)F)(C3)C2
InChIInChI=1S/C31H49F3O8/c1-19(2)23(35)42-30-13-20-10-21(14-30)12-29(11-20,16-30)24(36)41-22(15-26(5,6)39-17-25(3,4)37)27(7,8)40-18-28(9,38)31(32,33)34/h20-22,37-38H,1,10-18H2,2-9H3
InChIKeyVPTKNCZSSIKWFR-UHFFFAOYSA-N
XLogP5.42
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.72
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 [5-(2-hydroxy-2-methylpropoxy)-2,5-dimethyl-2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)hexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
The IUPAC name of [5-(2-hydroxy-2-methylpropoxy)-2,5-dimethyl-2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)hexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate (CID 129118877) is [5-(2-hydroxy-2-methylpropoxy)-2,5-dimethyl-2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)hexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate.
What is the SMILES notation for [5-(2-hydroxy-2-methylpropoxy)-2,5-dimethyl-2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)hexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
The canonical SMILES for [5-(2-hydroxy-2-methylpropoxy)-2,5-dimethyl-2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)hexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate is C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CC(C)(C)OCC(C)(C)O)C(C)(C)OCC(C)(O)C(F)(F)F)(C3)C2.
What is the InChIKey of [5-(2-hydroxy-2-methylpropoxy)-2,5-dimethyl-2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)hexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
The InChIKey is VPTKNCZSSIKWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49F3O8/c1-19(2)23(35)42-30-13-20-10-21(14-30)12-29(11-20,16-30)24(36)41-22(15-26(5,6)39-17-25(3,4)37)27(7,8)40-18-28(9,38)31(32,33)34/h20-22,37-38H,1,10-18H2,2-9H3.
What are the key properties of [5-(2-hydroxy-2-methylpropoxy)-2,5-dimethyl-2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)hexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
[5-(2-hydroxy-2-methylpropoxy)-2,5-dimethyl-2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)hexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate has a molecular weight of 606.72 g/mol, XLogP of 5.42, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-hydroxy-2-methylpropoxy)-2,5-dimethyl-2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)hexan-3-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate is sourced from PubChem (CID 129118877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).