1-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;bis(1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2,2-dimethylbutanoate);(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate

C70H128O15 — CID 162163579

IUPAC1-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;bis(1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2,2-dimethylbutanoate);(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)OC.CCC(C)(C)C(=O)OC(C)OC1C2(C)CCC(C2)C1(C)C.CCC(C)(C)C(=O)OC(C)OC1C2(C)CCC(C2)C1(C)C.CCC(C)(C)C(=O)OCOC.CCC(C)(C)C(=O)OCOC1CC2CCC1(C)C2(C)C
InChIInChI=1S/2C18H32O3.C17H30O3.C9H18O3.C8H16O3/c2*1-8-16(3,4)15(19)21-12(2)20-14-17(5,6)13-9-10-18(14,7)11-13;1-7-15(2,3)14(18)20-11-19-13-10-12-8-9-17(13,6)16(12,4)5;1-6-9(3,4)8(10)12-7(2)11-5;1-5-8(2,3)7(9)11-6-10-4/h2*12-14H,8-11H2,1-7H3;12-13H,7-11H2,1-6H3;7H,6H2,1-5H3;5-6H2,1-4H3
InChIKeyZMUYYXDZIZQKBR-UHFFFAOYSA-N
MW1209.78 g/mol
LogP16.77
Rot. Bonds23

About 1-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;bis(1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2,2-dimethylbutanoate);(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate

1-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;bis(1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2,2-dimethylbutanoate);(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate (PubChem CID 162163579) has the molecular formula C70H128O15 and a molecular weight of 1209.78 g/mol. Its IUPAC name is 1-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;bis(1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2,2-dimethylbutanoate);(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;bis(1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2,2-dimethylbutanoate);(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate
PubChem CID162163579
Molecular FormulaC70H128O15
Molecular Weight1209.78 g/mol
Exact Mass1208.93
IUPAC Name1-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;bis(1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2,2-dimethylbutanoate);(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)OC.CCC(C)(C)C(=O)OC(C)OC1C2(C)CCC(C2)C1(C)C.CCC(C)(C)C(=O)OC(C)OC1C2(C)CCC(C2)C1(C)C.CCC(C)(C)C(=O)OCOC.CCC(C)(C)C(=O)OCOC1CC2CCC1(C)C2(C)C
InChIInChI=1S/2C18H32O3.C17H30O3.C9H18O3.C8H16O3/c2*1-8-16(3,4)15(19)21-12(2)20-14-17(5,6)13-9-10-18(14,7)11-13;1-7-15(2,3)14(18)20-11-19-13-10-12-8-9-17(13,6)16(12,4)5;1-6-9(3,4)8(10)12-7(2)11-5;1-5-8(2,3)7(9)11-6-10-4/h2*12-14H,8-11H2,1-7H3;12-13H,7-11H2,1-6H3;7H,6H2,1-5H3;5-6H2,1-4H3
InChIKeyZMUYYXDZIZQKBR-UHFFFAOYSA-N
XLogP16.77
TPSA177.65 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001209.78
LogP ≤ 516.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;bis(1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2,2-dimethylbutanoate);(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate with MolForge

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Related Compounds

(2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2,2-dimethylbutanoate;(1-methylcyclohexyl)methoxymethyl 2,2-dimethylbutanoate;1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2,2-dimethylbutanoate;1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2,2-dimethylbutanoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate
CID 159655555
methane;(2-methyl-2-adamantyl) 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2-methylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate
CID 159907439
methoxymethyl 2,2-dimethylbutanoate
CID 18731138
cyclohexylmethoxymethyl 2,2-dimethylbutanoate;cyclopentylmethoxymethyl 2,2-dimethylbutanoate;1-ethoxyethyl 2,2-dimethylbutanoate;1-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;(1-methylcyclohexyl)methoxymethyl 2,2-dimethylbutanoate;propoxymethyl 2,2-dimethylbutanoate
CID 159727231
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-ethyl-5,5-dimethoxy-4-methylpentanoate
CID 165064502
[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
CID 91748871
2-O-(methoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 18684318
(1S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 174997448
bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,2,3,3-tetramethylbutanedioate
CID 11374256
1-methoxy-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol
CID 107508438
2-[2,2-dimethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 57494932
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-2-aminopentanoate
CID 107565787

Frequently Asked Questions

What is the IUPAC name of 1-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;bis(1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2,2-dimethylbutanoate);(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate?
The IUPAC name of 1-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;bis(1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2,2-dimethylbutanoate);(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate (CID 162163579) is 1-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;bis(1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2,2-dimethylbutanoate);(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 1-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;bis(1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2,2-dimethylbutanoate);(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate?
The canonical SMILES for 1-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;bis(1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2,2-dimethylbutanoate);(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)OC.CCC(C)(C)C(=O)OC(C)OC1C2(C)CCC(C2)C1(C)C.CCC(C)(C)C(=O)OC(C)OC1C2(C)CCC(C2)C1(C)C.CCC(C)(C)C(=O)OCOC.CCC(C)(C)C(=O)OCOC1CC2CCC1(C)C2(C)C.
What is the InChIKey of 1-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;bis(1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2,2-dimethylbutanoate);(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate?
The InChIKey is ZMUYYXDZIZQKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H32O3.C17H30O3.C9H18O3.C8H16O3/c2*1-8-16(3,4)15(19)21-12(2)20-14-17(5,6)13-9-10-18(14,7)11-13;1-7-15(2,3)14(18)20-11-19-13-10-12-8-9-17(13,6)16(12,4)5;1-6-9(3,4)8(10)12-7(2)11-5;1-5-8(2,3)7(9)11-6-10-4/h2*12-14H,8-11H2,1-7H3;12-13H,7-11H2,1-6H3;7H,6H2,1-5H3;5-6H2,1-4H3.
What are the key properties of 1-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;bis(1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2,2-dimethylbutanoate);(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate?
1-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;bis(1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2,2-dimethylbutanoate);(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate has a molecular weight of 1209.78 g/mol, XLogP of 16.77, 23 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;bis(1-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl 2,2-dimethylbutanoate);(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 162163579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).