(2-methyl-2-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-(hydroxymethyl)-2-methylbutanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate

C61H92F6O14 — CID 91517126

IUPAC(2-methyl-2-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-(hydroxymethyl)-2-methylbutanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
SMILESCCC(C)(CO)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(CO)C(=O)OC1CC2CC1C1CCCC21.CCC(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)C(=O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2
InChIInChI=1S/C17H28O3.C16H22F6O3.C16H26O3.C12H16O5/c1-4-16(2,10-18)15(19)20-17(3)13-6-11-5-12(8-13)9-14(17)7-11;1-3-8(2)13(23)25-12-6-9-4-10(11(12)5-9)7-14(24,15(17,18)19)16(20,21)22;1-3-16(2,9-17)15(18)19-14-8-10-7-13(14)12-6-4-5-11(10)12;1-3-5(2)11(13)16-9-7-4-6-8(15-7)10(9)17-12(6)14/h11-14,18H,4-10H2,1-3H3;8-12,24H,3-7H2,1-2H3;10-14,17H,3-9H2,1-2H3;5-10H,3-4H2,1-2H3
InChIKeyNBMVSFMOIFZNFP-UHFFFAOYSA-N
MW1163.38 g/mol
LogP10.81
Rot. Bonds16

About (2-methyl-2-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-(hydroxymethyl)-2-methylbutanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate

(2-methyl-2-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-(hydroxymethyl)-2-methylbutanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate (PubChem CID 91517126) has the molecular formula C61H92F6O14 and a molecular weight of 1163.38 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-(hydroxymethyl)-2-methylbutanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-(hydroxymethyl)-2-methylbutanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
PubChem CID91517126
Molecular FormulaC61H92F6O14
Molecular Weight1163.38 g/mol
Exact Mass1162.64
IUPAC Name(2-methyl-2-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-(hydroxymethyl)-2-methylbutanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
SMILESCCC(C)(CO)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(CO)C(=O)OC1CC2CC1C1CCCC21.CCC(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)C(=O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2
InChIInChI=1S/C17H28O3.C16H22F6O3.C16H26O3.C12H16O5/c1-4-16(2,10-18)15(19)20-17(3)13-6-11-5-12(8-13)9-14(17)7-11;1-3-8(2)13(23)25-12-6-9-4-10(11(12)5-9)7-14(24,15(17,18)19)16(20,21)22;1-3-16(2,9-17)15(18)19-14-8-10-7-13(14)12-6-4-5-11(10)12;1-3-5(2)11(13)16-9-7-4-6-8(15-7)10(9)17-12(6)14/h11-14,18H,4-10H2,1-3H3;8-12,24H,3-7H2,1-2H3;10-14,17H,3-9H2,1-2H3;5-10H,3-4H2,1-2H3
InChIKeyNBMVSFMOIFZNFP-UHFFFAOYSA-N
XLogP10.81
TPSA201.42 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001163.38
LogP ≤ 510.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2-methyl-2-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-(hydroxymethyl)-2-methylbutanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-(hydroxymethyl)-2-methylbutanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate?
The IUPAC name of (2-methyl-2-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-(hydroxymethyl)-2-methylbutanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate (CID 91517126) is (2-methyl-2-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-(hydroxymethyl)-2-methylbutanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-(hydroxymethyl)-2-methylbutanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-(hydroxymethyl)-2-methylbutanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate is CCC(C)(CO)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(CO)C(=O)OC1CC2CC1C1CCCC21.CCC(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)C(=O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2.
What is the InChIKey of (2-methyl-2-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-(hydroxymethyl)-2-methylbutanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate?
The InChIKey is NBMVSFMOIFZNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3.C16H22F6O3.C16H26O3.C12H16O5/c1-4-16(2,10-18)15(19)20-17(3)13-6-11-5-12(8-13)9-14(17)7-11;1-3-8(2)13(23)25-12-6-9-4-10(11(12)5-9)7-14(24,15(17,18)19)16(20,21)22;1-3-16(2,9-17)15(18)19-14-8-10-7-13(14)12-6-4-5-11(10)12;1-3-5(2)11(13)16-9-7-4-6-8(15-7)10(9)17-12(6)14/h11-14,18H,4-10H2,1-3H3;8-12,24H,3-7H2,1-2H3;10-14,17H,3-9H2,1-2H3;5-10H,3-4H2,1-2H3.
What are the key properties of (2-methyl-2-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-(hydroxymethyl)-2-methylbutanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate?
(2-methyl-2-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-(hydroxymethyl)-2-methylbutanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate has a molecular weight of 1163.38 g/mol, XLogP of 10.81, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-(hydroxymethyl)-2-methylbutanoate;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate is sourced from PubChem (CID 91517126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).