1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;methane

C39H74O6 — CID 158367897

IUPAC1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;methane
SMILESC.C.C.C.CCC(C)(C)C(=O)OCOC1C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCOCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H30O3.C17H28O3.4CH4/c1-4-17(2,3)16(19)21-12-20-11-18-8-13-5-14(9-18)7-15(6-13)10-18;1-4-17(2,3)16(18)20-10-19-15-13-6-11-5-12(8-13)9-14(15)7-11;;;;/h13-15H,4-12H2,1-3H3;11-15H,4-10H2,1-3H3;4*1H4
InChIKeyGUGIAAGQLUHJOX-UHFFFAOYSA-N
MW639.02 g/mol
LogP10.47
Rot. Bonds11

About 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;methane

1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;methane (PubChem CID 158367897) has the molecular formula C39H74O6 and a molecular weight of 639.02 g/mol. Its IUPAC name is 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;methane.

Molecular Properties

Compound Name1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;methane
PubChem CID158367897
Molecular FormulaC39H74O6
Molecular Weight639.02 g/mol
Exact Mass638.55
IUPAC Name1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;methane
SMILESC.C.C.C.CCC(C)(C)C(=O)OCOC1C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCOCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H30O3.C17H28O3.4CH4/c1-4-17(2,3)16(19)21-12-20-11-18-8-13-5-14(9-18)7-15(6-13)10-18;1-4-17(2,3)16(18)20-10-19-15-13-6-11-5-12(8-13)9-14(15)7-11;;;;/h13-15H,4-12H2,1-3H3;11-15H,4-10H2,1-3H3;4*1H4
InChIKeyGUGIAAGQLUHJOX-UHFFFAOYSA-N
XLogP10.47
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.02
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-adamantylmethoxymethyl 2,2-dimethylbutanoate;ethane
CID 91584350
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
2-(2-adamantyloxymethoxy)ethyl 2,2-dimethylbutanoate
CID 59197515
(4-hydroxy-1-adamantyl)methyl 2,2-dimethylbutanoate
CID 59229073
1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;[cyclohexyl(ethoxy)methyl] 2,2-dimethylbutanoate;[cyclohexyl(methoxy)methyl] 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;ethoxymethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate
CID 161408887
2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 89211255
[1-(1-adamantylmethoxy)-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 121337000
CID 163585413
CID 163585413
(2-methyl-2-adamantyl)methoxymethyl 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2,2-dimethylbutanoate
CID 159820948
2-adamantyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;methane;methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 157172570
1-adamantylmethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;1-bicyclo[2.2.1]heptanylmethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-bicyclo[2.2.1]heptanyloxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methane
CID 160529540
[2-(2-adamantyloxy)-2-oxoethyl] 2,2-dimethylbutanoate
CID 59289706

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;methane?
The IUPAC name of 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;methane (CID 158367897) is 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;methane.
What is the SMILES notation for 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;methane?
The canonical SMILES for 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;methane is C.C.C.C.CCC(C)(C)C(=O)OCOC1C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCOCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;methane?
The InChIKey is GUGIAAGQLUHJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3.C17H28O3.4CH4/c1-4-17(2,3)16(19)21-12-20-11-18-8-13-5-14(9-18)7-15(6-13)10-18;1-4-17(2,3)16(18)20-10-19-15-13-6-11-5-12(8-13)9-14(15)7-11;;;;/h13-15H,4-12H2,1-3H3;11-15H,4-10H2,1-3H3;4*1H4.
What are the key properties of 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;methane?
1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;methane has a molecular weight of 639.02 g/mol, XLogP of 10.47, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;methane is sourced from PubChem (CID 158367897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).