[5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluorobutanoate

C22H34F2O4 — CID 89089877

IUPAC[5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluorobutanoate
SMILESCCC(F)(F)C(=O)OC1C2CC3CC1CC(OCOCC1CCCCC1)(C3)C2
InChIInChI=1S/C22H34F2O4/c1-2-22(23,24)20(25)28-19-17-8-16-9-18(19)12-21(10-16,11-17)27-14-26-13-15-6-4-3-5-7-15/h15-19H,2-14H2,1H3
InChIKeyVHGBGCKDNXERHX-UHFFFAOYSA-N
MW400.51 g/mol
LogP5.09
Rot. Bonds8

About [5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluorobutanoate

[5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluorobutanoate (PubChem CID 89089877) has the molecular formula C22H34F2O4 and a molecular weight of 400.51 g/mol. Its IUPAC name is [5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluorobutanoate.

Molecular Properties

Compound Name[5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluorobutanoate
PubChem CID89089877
Molecular FormulaC22H34F2O4
Molecular Weight400.51 g/mol
Exact Mass400.24
IUPAC Name[5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluorobutanoate
SMILESCCC(F)(F)C(=O)OC1C2CC3CC1CC(OCOCC1CCCCC1)(C3)C2
InChIInChI=1S/C22H34F2O4/c1-2-22(23,24)20(25)28-19-17-8-16-9-18(19)12-21(10-16,11-17)27-14-26-13-15-6-4-3-5-7-15/h15-19H,2-14H2,1H3
InChIKeyVHGBGCKDNXERHX-UHFFFAOYSA-N
XLogP5.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.51
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(5-cyclohexyl-2-adamantyl) 2,2-difluoropropanoate
CID 158300716
[5-(2,2-dimethylpropoxymethoxy)-2-adamantyl] 2-methylprop-2-enoate
CID 118920752
2-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)-4-methyladamantane-1-carboxylate;[5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluoropropanoate;cyclohexylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;phenylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)
CID 159582051
cycloheptyloxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;cyclopentylmethoxymethyl 2,2-dimethylbutanoate;cyclopentyloxymethyl 2,2-dimethylbutanoate
CID 161114200
(5-hydroxy-2-adamantyl) 2,2-difluoropropanoate
CID 58108063
1-(1-adamantyloxy)ethyl 3-(2,2-difluorobutanoyloxy)adamantane-1-carboxylate
CID 89089903
cyclohexylmethyl 2-amino-2-methylbutanoate
CID 79799242
methyl 2-[(4-acetyloxy-1-adamantyl)oxy]acetate
CID 67124993
1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 89089933
2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 89211255
2-[[4-[2-[(2-ethyl-2-adamantyl)oxycarbonyl]cyclohexanecarbonyl]oxy-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate
CID 154598405
ethyl 3-(cyclopropylmethoxy)-2,2-difluoropropanoate
CID 165466612

Frequently Asked Questions

What is the IUPAC name of [5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluorobutanoate?
The IUPAC name of [5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluorobutanoate (CID 89089877) is [5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluorobutanoate.
What is the SMILES notation for [5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluorobutanoate?
The canonical SMILES for [5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluorobutanoate is CCC(F)(F)C(=O)OC1C2CC3CC1CC(OCOCC1CCCCC1)(C3)C2.
What is the InChIKey of [5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluorobutanoate?
The InChIKey is VHGBGCKDNXERHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F2O4/c1-2-22(23,24)20(25)28-19-17-8-16-9-18(19)12-21(10-16,11-17)27-14-26-13-15-6-4-3-5-7-15/h15-19H,2-14H2,1H3.
What are the key properties of [5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluorobutanoate?
[5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluorobutanoate has a molecular weight of 400.51 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluorobutanoate is sourced from PubChem (CID 89089877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).