2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate

C28H42O5 — CID 89211255

IUPAC2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
SMILESCCC(C)(C)C(=O)OC1C2CC3CC1CC(C(=O)OCOC1C4CC5CC(C4)CC1C5)(C3)C2
InChIInChI=1S/C28H42O5/c1-4-27(2,3)25(29)33-24-21-10-18-11-22(24)14-28(12-18,13-21)26(30)32-15-31-23-19-6-16-5-17(8-19)9-20(23)7-16/h16-24H,4-15H2,1-3H3
InChIKeyLYDXTVFOCGJCFJ-UHFFFAOYSA-N
MW458.64 g/mol
LogP5.50
Rot. Bonds7

About 2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate

2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate (PubChem CID 89211255) has the molecular formula C28H42O5 and a molecular weight of 458.64 g/mol. Its IUPAC name is 2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate.

Molecular Properties

Compound Name2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
PubChem CID89211255
Molecular FormulaC28H42O5
Molecular Weight458.64 g/mol
Exact Mass458.30
IUPAC Name2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
SMILESCCC(C)(C)C(=O)OC1C2CC3CC1CC(C(=O)OCOC1C4CC5CC(C4)CC1C5)(C3)C2
InChIInChI=1S/C28H42O5/c1-4-27(2,3)25(29)33-24-21-10-18-11-22(24)14-28(12-18,13-21)26(30)32-15-31-23-19-6-16-5-17(8-19)9-20(23)7-16/h16-24H,4-15H2,1-3H3
InChIKeyLYDXTVFOCGJCFJ-UHFFFAOYSA-N
XLogP5.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 89089933
1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;methane
CID 158367897
bis(2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
CID 160898467
2-(2-adamantyloxymethoxy)ethyl 2,2-dimethylbutanoate
CID 59197515
2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 157094478
[2-(2-adamantyloxy)-2-oxoethyl] 2,2-dimethylbutanoate
CID 59289706
1,1-difluoro-2-[[5-(methoxymethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid
CID 88984238
2-adamantyloxymethyl 2-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 158617836
[2-[(5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 59326446
2-adamantyloxymethyl propanoate
CID 89187073
(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
CID 159955540
1-(1-adamantyl)-2,2-dimethylbutan-1-one
CID 123820208

Frequently Asked Questions

What is the IUPAC name of 2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate?
The IUPAC name of 2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate (CID 89211255) is 2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate.
What is the SMILES notation for 2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate?
The canonical SMILES for 2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate is CCC(C)(C)C(=O)OC1C2CC3CC1CC(C(=O)OCOC1C4CC5CC(C4)CC1C5)(C3)C2.
What is the InChIKey of 2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate?
The InChIKey is LYDXTVFOCGJCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O5/c1-4-27(2,3)25(29)33-24-21-10-18-11-22(24)14-28(12-18,13-21)26(30)32-15-31-23-19-6-16-5-17(8-19)9-20(23)7-16/h16-24H,4-15H2,1-3H3.
What are the key properties of 2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate?
2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate has a molecular weight of 458.64 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate is sourced from PubChem (CID 89211255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).