1-adamantyl 2-methyl-4-[(2-methyl-2-adamantyl)methyl]-2,4-bis(trifluoromethyl)hexanoate

C31H44F6O2 — CID 58819248

IUPAC1-adamantyl 2-methyl-4-[(2-methyl-2-adamantyl)methyl]-2,4-bis(trifluoromethyl)hexanoate
SMILESCCC(CC1(C)C2CC3CC(C2)CC1C3)(CC(C)(C(=O)OC12CC3CC(CC(C3)C1)C2)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C31H44F6O2/c1-4-28(31(35,36)37,16-26(2)23-9-18-5-19(11-23)12-24(26)10-18)17-27(3,30(32,33)34)25(38)39-29-13-20-6-21(14-29)8-22(7-20)15-29/h18-24H,4-17H2,1-3H3
InChIKeyRDEIORCCHBVUOO-UHFFFAOYSA-N
MW562.68 g/mol
LogP9.27
Rot. Bonds7

About 1-adamantyl 2-methyl-4-[(2-methyl-2-adamantyl)methyl]-2,4-bis(trifluoromethyl)hexanoate

1-adamantyl 2-methyl-4-[(2-methyl-2-adamantyl)methyl]-2,4-bis(trifluoromethyl)hexanoate (PubChem CID 58819248) has the molecular formula C31H44F6O2 and a molecular weight of 562.68 g/mol. Its IUPAC name is 1-adamantyl 2-methyl-4-[(2-methyl-2-adamantyl)methyl]-2,4-bis(trifluoromethyl)hexanoate.

Molecular Properties

Compound Name1-adamantyl 2-methyl-4-[(2-methyl-2-adamantyl)methyl]-2,4-bis(trifluoromethyl)hexanoate
PubChem CID58819248
Molecular FormulaC31H44F6O2
Molecular Weight562.68 g/mol
Exact Mass562.32
IUPAC Name1-adamantyl 2-methyl-4-[(2-methyl-2-adamantyl)methyl]-2,4-bis(trifluoromethyl)hexanoate
SMILESCCC(CC1(C)C2CC3CC(C2)CC1C3)(CC(C)(C(=O)OC12CC3CC(CC(C3)C1)C2)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C31H44F6O2/c1-4-28(31(35,36)37,16-26(2)23-9-18-5-19(11-23)12-24(26)10-18)17-27(3,30(32,33)34)25(38)39-29-13-20-6-21(14-29)8-22(7-20)15-29/h18-24H,4-17H2,1-3H3
InChIKeyRDEIORCCHBVUOO-UHFFFAOYSA-N
XLogP9.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.68
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-adamantyl 2-methyl-4-[(2-methyl-2-adamantyl)methyl]-2,4-bis(trifluoromethyl)hexanoate with MolForge

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Related Compounds

Tricyclo(3.3.1.13,7)decane-1-carboxylic acid, tricyclo(3.3.1.13,7)dec-1-yl ester
CID 3308079
Tert-butyl 3-[1,1,1,3,3,3-hexafluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]propan-2-yl]cyclohexane-1-carboxylate
CID 20743964
Tert-butyl 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]propan-2-yl]cyclohexane-1-carboxylate
CID 20743965
2-(1-Adamantyl)propan-2-yl 1-(trifluoromethyl)cyclohexane-1-carboxylate
CID 20826466
2-(1-Adamantyl)propan-2-yl 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20826467
(2-Methyl-2-adamantyl) 1-(trifluoromethyl)cyclohexane-1-carboxylate
CID 20826496
(2-Methyl-2-adamantyl) 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20826497
1-O-(1-adamantyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2-methyl-2,4-bis(trifluoromethyl)pentanedioate
CID 21020805
Tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 21020841
[2-(1-Adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 21040553
1-Adamantyl 2-methyl-2-(trifluoromethyl)butanoate
CID 21063585
[3-[(2,2-Difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate
CID 57760228

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 2-methyl-4-[(2-methyl-2-adamantyl)methyl]-2,4-bis(trifluoromethyl)hexanoate?
The IUPAC name of 1-adamantyl 2-methyl-4-[(2-methyl-2-adamantyl)methyl]-2,4-bis(trifluoromethyl)hexanoate (CID 58819248) is 1-adamantyl 2-methyl-4-[(2-methyl-2-adamantyl)methyl]-2,4-bis(trifluoromethyl)hexanoate.
What is the SMILES notation for 1-adamantyl 2-methyl-4-[(2-methyl-2-adamantyl)methyl]-2,4-bis(trifluoromethyl)hexanoate?
The canonical SMILES for 1-adamantyl 2-methyl-4-[(2-methyl-2-adamantyl)methyl]-2,4-bis(trifluoromethyl)hexanoate is CCC(CC1(C)C2CC3CC(C2)CC1C3)(CC(C)(C(=O)OC12CC3CC(CC(C3)C1)C2)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-adamantyl 2-methyl-4-[(2-methyl-2-adamantyl)methyl]-2,4-bis(trifluoromethyl)hexanoate?
The InChIKey is RDEIORCCHBVUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44F6O2/c1-4-28(31(35,36)37,16-26(2)23-9-18-5-19(11-23)12-24(26)10-18)17-27(3,30(32,33)34)25(38)39-29-13-20-6-21(14-29)8-22(7-20)15-29/h18-24H,4-17H2,1-3H3.
What are the key properties of 1-adamantyl 2-methyl-4-[(2-methyl-2-adamantyl)methyl]-2,4-bis(trifluoromethyl)hexanoate?
1-adamantyl 2-methyl-4-[(2-methyl-2-adamantyl)methyl]-2,4-bis(trifluoromethyl)hexanoate has a molecular weight of 562.68 g/mol, XLogP of 9.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 2-methyl-4-[(2-methyl-2-adamantyl)methyl]-2,4-bis(trifluoromethyl)hexanoate is sourced from PubChem (CID 58819248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).