1-adamantylmethoxymethyl 2,2-dimethylbutanoate;ethane

C20H36O3 — CID 91584350

IUPAC1-adamantylmethoxymethyl 2,2-dimethylbutanoate;ethane
SMILESCC.CCC(C)(C)C(=O)OCOCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H30O3.C2H6/c1-4-17(2,3)16(19)21-12-20-11-18-8-13-5-14(9-18)7-15(6-13)10-18;1-2/h13-15H,4-12H2,1-3H3;1-2H3
InChIKeySKQQSLNWGLRWRU-UHFFFAOYSA-N
MW324.50 g/mol
LogP5.18
Rot. Bonds6

About 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;ethane

1-adamantylmethoxymethyl 2,2-dimethylbutanoate;ethane (PubChem CID 91584350) has the molecular formula C20H36O3 and a molecular weight of 324.50 g/mol. Its IUPAC name is 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;ethane.

Molecular Properties

Compound Name1-adamantylmethoxymethyl 2,2-dimethylbutanoate;ethane
PubChem CID91584350
Molecular FormulaC20H36O3
Molecular Weight324.50 g/mol
Exact Mass324.27
IUPAC Name1-adamantylmethoxymethyl 2,2-dimethylbutanoate;ethane
SMILESCC.CCC(C)(C)C(=O)OCOCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H30O3.C2H6/c1-4-17(2,3)16(19)21-12-20-11-18-8-13-5-14(9-18)7-15(6-13)10-18;1-2/h13-15H,4-12H2,1-3H3;1-2H3
InChIKeySKQQSLNWGLRWRU-UHFFFAOYSA-N
XLogP5.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.50
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;methane
CID 158367897
[1-(1-adamantylmethoxy)-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 121337000
(4-hydroxy-1-adamantyl)methyl 2,2-dimethylbutanoate
CID 59229073
(2-methyl-2-adamantyl)methoxymethyl 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2,2-dimethylbutanoate
CID 159820948
CID 163585413
CID 163585413
1-adamantylmethyl 2-bromo-2-methylpropanoate
CID 102412153
1-adamantylmethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;1-adamantylmethoxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 162094763
1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
CID 59805445
1-adamantylmethoxymethyl 2,2-dimethylbutanoate;1-adamantylmethoxymethyl 2-methylbutanoate;2-adamantyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;methane;(4-oxo-2-adamantyl)oxymethyl 2,2-dimethylbutanoate;(4-oxo-2-adamantyl)oxymethyl 2-methylbutanoate
CID 159074973
1-adamantylmethyl 2-fluoro-2-methylpropanoate
CID 59602420
1-adamantylmethyl 2-chloro-2-methylpropanoate
CID 169075793
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;ethane?
The IUPAC name of 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;ethane (CID 91584350) is 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;ethane.
What is the SMILES notation for 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;ethane?
The canonical SMILES for 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;ethane is CC.CCC(C)(C)C(=O)OCOCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;ethane?
The InChIKey is SKQQSLNWGLRWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3.C2H6/c1-4-17(2,3)16(19)21-12-20-11-18-8-13-5-14(9-18)7-15(6-13)10-18;1-2/h13-15H,4-12H2,1-3H3;1-2H3.
What are the key properties of 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;ethane?
1-adamantylmethoxymethyl 2,2-dimethylbutanoate;ethane has a molecular weight of 324.50 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;ethane is sourced from PubChem (CID 91584350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).