1-adamantylmethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;1-adamantylmethyl 3,3,3-trifluoro-2-methyl-2-(2-methylprop-2-enoyloxy)propanoate;2-methylprop-2-enoyl chloride;iodide

C38H51ClF6IO8- — CID 161321936

IUPAC1-adamantylmethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;1-adamantylmethyl 3,3,3-trifluoro-2-methyl-2-(2-methylprop-2-enoyloxy)propanoate;2-methylprop-2-enoyl chloride;iodide
SMILESC=C(C)C(=O)Cl.C=C(C)C(=O)OC(C)(C(=O)OCC12CC3CC(CC(C3)C1)C2)C(F)(F)F.CC(O)(C(=O)OCC12CC3CC(CC(C3)C1)C2)C(F)(F)F.[I-]
InChIInChI=1S/C19H25F3O4.C15H21F3O3.C4H5ClO.HI/c1-11(2)15(23)26-17(3,19(20,21)22)16(24)25-10-18-7-12-4-13(8-18)6-14(5-12)9-18;1-13(20,15(16,17)18)12(19)21-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-3(2)4(5)6;/h12-14H,1,4-10H2,2-3H3;9-11,20H,2-8H2,1H3;1H2,2H3;1H/p-1
InChIKeyAYGRZWCEMUQRPJ-UHFFFAOYSA-M
MW912.16 g/mol
LogP5.58
Rot. Bonds9

About 1-adamantylmethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;1-adamantylmethyl 3,3,3-trifluoro-2-methyl-2-(2-methylprop-2-enoyloxy)propanoate;2-methylprop-2-enoyl chloride;iodide

1-adamantylmethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;1-adamantylmethyl 3,3,3-trifluoro-2-methyl-2-(2-methylprop-2-enoyloxy)propanoate;2-methylprop-2-enoyl chloride;iodide (PubChem CID 161321936) has the molecular formula C38H51ClF6IO8- and a molecular weight of 912.16 g/mol. Its IUPAC name is 1-adamantylmethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;1-adamantylmethyl 3,3,3-trifluoro-2-methyl-2-(2-methylprop-2-enoyloxy)propanoate;2-methylprop-2-enoyl chloride;iodide.

Molecular Properties

Compound Name1-adamantylmethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;1-adamantylmethyl 3,3,3-trifluoro-2-methyl-2-(2-methylprop-2-enoyloxy)propanoate;2-methylprop-2-enoyl chloride;iodide
PubChem CID161321936
Molecular FormulaC38H51ClF6IO8-
Molecular Weight912.16 g/mol
Exact Mass911.22
IUPAC Name1-adamantylmethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;1-adamantylmethyl 3,3,3-trifluoro-2-methyl-2-(2-methylprop-2-enoyloxy)propanoate;2-methylprop-2-enoyl chloride;iodide
SMILESC=C(C)C(=O)Cl.C=C(C)C(=O)OC(C)(C(=O)OCC12CC3CC(CC(C3)C1)C2)C(F)(F)F.CC(O)(C(=O)OCC12CC3CC(CC(C3)C1)C2)C(F)(F)F.[I-]
InChIInChI=1S/C19H25F3O4.C15H21F3O3.C4H5ClO.HI/c1-11(2)15(23)26-17(3,19(20,21)22)16(24)25-10-18-7-12-4-13(8-18)6-14(5-12)9-18;1-13(20,15(16,17)18)12(19)21-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-3(2)4(5)6;/h12-14H,1,4-10H2,2-3H3;9-11,20H,2-8H2,1H3;1H2,2H3;1H/p-1
InChIKeyAYGRZWCEMUQRPJ-UHFFFAOYSA-M
XLogP5.58
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.16
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;1-adamantylmethyl 3,3,3-trifluoro-2-methyl-2-(2-methylprop-2-enoyloxy)propanoate;2-methylprop-2-enoyl chloride;iodide?
The IUPAC name of 1-adamantylmethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;1-adamantylmethyl 3,3,3-trifluoro-2-methyl-2-(2-methylprop-2-enoyloxy)propanoate;2-methylprop-2-enoyl chloride;iodide (CID 161321936) is 1-adamantylmethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;1-adamantylmethyl 3,3,3-trifluoro-2-methyl-2-(2-methylprop-2-enoyloxy)propanoate;2-methylprop-2-enoyl chloride;iodide.
What is the SMILES notation for 1-adamantylmethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;1-adamantylmethyl 3,3,3-trifluoro-2-methyl-2-(2-methylprop-2-enoyloxy)propanoate;2-methylprop-2-enoyl chloride;iodide?
The canonical SMILES for 1-adamantylmethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;1-adamantylmethyl 3,3,3-trifluoro-2-methyl-2-(2-methylprop-2-enoyloxy)propanoate;2-methylprop-2-enoyl chloride;iodide is C=C(C)C(=O)Cl.C=C(C)C(=O)OC(C)(C(=O)OCC12CC3CC(CC(C3)C1)C2)C(F)(F)F.CC(O)(C(=O)OCC12CC3CC(CC(C3)C1)C2)C(F)(F)F.[I-].
What is the InChIKey of 1-adamantylmethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;1-adamantylmethyl 3,3,3-trifluoro-2-methyl-2-(2-methylprop-2-enoyloxy)propanoate;2-methylprop-2-enoyl chloride;iodide?
The InChIKey is AYGRZWCEMUQRPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H25F3O4.C15H21F3O3.C4H5ClO.HI/c1-11(2)15(23)26-17(3,19(20,21)22)16(24)25-10-18-7-12-4-13(8-18)6-14(5-12)9-18;1-13(20,15(16,17)18)12(19)21-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-3(2)4(5)6;/h12-14H,1,4-10H2,2-3H3;9-11,20H,2-8H2,1H3;1H2,2H3;1H/p-1.
What are the key properties of 1-adamantylmethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;1-adamantylmethyl 3,3,3-trifluoro-2-methyl-2-(2-methylprop-2-enoyloxy)propanoate;2-methylprop-2-enoyl chloride;iodide?
1-adamantylmethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;1-adamantylmethyl 3,3,3-trifluoro-2-methyl-2-(2-methylprop-2-enoyloxy)propanoate;2-methylprop-2-enoyl chloride;iodide has a molecular weight of 912.16 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;1-adamantylmethyl 3,3,3-trifluoro-2-methyl-2-(2-methylprop-2-enoyloxy)propanoate;2-methylprop-2-enoyl chloride;iodide is sourced from PubChem (CID 161321936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).