[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate

C24H36F2O4 — CID 58108031

IUPAC[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate
SMILESCC(C)C1CCC(C(=O)OC23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)CC1
InChIInChI=1S/C24H36F2O4/c1-15(2)18-4-6-19(7-5-18)20(27)30-24-11-16-8-17(12-24)10-23(9-16,13-24)14-29-21(28)22(3,25)26/h15-19H,4-14H2,1-3H3
InChIKeyTWILJKFUIVSSRD-UHFFFAOYSA-N
MW426.54 g/mol
LogP5.53
Rot. Bonds6

About [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate

[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate (PubChem CID 58108031) has the molecular formula C24H36F2O4 and a molecular weight of 426.54 g/mol. Its IUPAC name is [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate
PubChem CID58108031
Molecular FormulaC24H36F2O4
Molecular Weight426.54 g/mol
Exact Mass426.26
IUPAC Name[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate
SMILESCC(C)C1CCC(C(=O)OC23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)CC1
InChIInChI=1S/C24H36F2O4/c1-15(2)18-4-6-19(7-5-18)20(27)30-24-11-16-8-17(12-24)10-23(9-16,13-24)14-29-21(28)22(3,25)26/h15-19H,4-14H2,1-3H3
InChIKeyTWILJKFUIVSSRD-UHFFFAOYSA-N
XLogP5.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,4aR,6aR,6aR,6bR,8aR,12aR,14aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1-(2,2,2-trifluoroacetyl)oxy-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 155927728
2-(1-Adamantyl)propan-2-yl 1-(trifluoromethyl)cyclohexane-1-carboxylate
CID 20826466
(2-Methyl-2-adamantyl) 1-(trifluoromethyl)cyclohexane-1-carboxylate
CID 20826496
[1,1,1,3,3,3-Hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 4-[1-adamantyl(hydroperoxy)methyl]-2-methyl-2,4-bis(trifluoromethyl)hexanoate
CID 21020817
[3-[(2,2-Difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate
CID 57760228
[3-[[2,2-Difluoro-2-(trioxidanylsulfanyl)acetyl]oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate
CID 57760229
[3-[(2,2-Difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-tert-butylcyclohexane-1-carboxylate
CID 57760248
[3-[[2,2-Difluoro-2-(trioxidanylsulfanyl)acetyl]oxymethyl]-1-adamantyl] 4-tert-butylcyclohexane-1-carboxylate
CID 57760249
[3-[(2,2-Difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57760380
[3-[[2,2-Difluoro-2-(trioxidanylsulfanyl)acetyl]oxymethyl]-1-adamantyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57760381
[3-[(2,2-Difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl] cyclohexanecarboxylate
CID 57760385
[3-[[2,2-Difluoro-2-(trioxidanylsulfanyl)acetyl]oxymethyl]-1-adamantyl] cyclohexanecarboxylate
CID 57760386

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate?
The IUPAC name of [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate (CID 58108031) is [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate is CC(C)C1CCC(C(=O)OC23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)CC1.
What is the InChIKey of [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate?
The InChIKey is TWILJKFUIVSSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F2O4/c1-15(2)18-4-6-19(7-5-18)20(27)30-24-11-16-8-17(12-24)10-23(9-16,13-24)14-29-21(28)22(3,25)26/h15-19H,4-14H2,1-3H3.
What are the key properties of [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate?
[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate has a molecular weight of 426.54 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 58108031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).