(2-methyl-2-adamantyl)methoxymethyl 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2,2-dimethylbutanoate

C35H60O6 — CID 159820948

IUPAC(2-methyl-2-adamantyl)methoxymethyl 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCOCC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCOCC1(C)CC2CCC1C2
InChIInChI=1S/C19H32O3.C16H28O3/c1-5-18(2,3)17(20)22-12-21-11-19(4)15-7-13-6-14(9-15)10-16(19)8-13;1-5-15(2,3)14(17)19-11-18-10-16(4)9-12-6-7-13(16)8-12/h13-16H,5-12H2,1-4H3;12-13H,5-11H2,1-4H3
InChIKeyNMFOHRRDJOPTSJ-UHFFFAOYSA-N
MW576.86 g/mol
LogP8.17
Rot. Bonds12

About (2-methyl-2-adamantyl)methoxymethyl 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2,2-dimethylbutanoate

(2-methyl-2-adamantyl)methoxymethyl 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2,2-dimethylbutanoate (PubChem CID 159820948) has the molecular formula C35H60O6 and a molecular weight of 576.86 g/mol. Its IUPAC name is (2-methyl-2-adamantyl)methoxymethyl 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl)methoxymethyl 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2,2-dimethylbutanoate
PubChem CID159820948
Molecular FormulaC35H60O6
Molecular Weight576.86 g/mol
Exact Mass576.44
IUPAC Name(2-methyl-2-adamantyl)methoxymethyl 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCOCC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCOCC1(C)CC2CCC1C2
InChIInChI=1S/C19H32O3.C16H28O3/c1-5-18(2,3)17(20)22-12-21-11-19(4)15-7-13-6-14(9-15)10-16(19)8-13;1-5-15(2,3)14(17)19-11-18-10-16(4)9-12-6-7-13(16)8-12/h13-16H,5-12H2,1-4H3;12-13H,5-11H2,1-4H3
InChIKeyNMFOHRRDJOPTSJ-UHFFFAOYSA-N
XLogP8.17
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.86
LogP ≤ 58.17
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'}

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Related Compounds

1-adamantylmethoxymethyl 2,2-dimethylbutanoate;ethane
CID 91584350
1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;methane
CID 158367897
(2-methyl-2-adamantyl)methoxymethyl 2-iodobutanoate
CID 129168313
(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
(2-ethyl-2-adamantyl)methyl 2,2-dimethylbutanoate
CID 20756315
[2-[(2-cyclopentyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 67473178
methyl 2,2-dimethylbutanoate;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one
CID 91418820
(3-hydroxy-1-adamantyl)oxycarbonyloxymethyl 2,2-dimethylbutanoate
CID 159848662
2-(2-adamantyloxymethoxy)ethyl 2,2-dimethylbutanoate
CID 59197515
(2-cyclohexyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473170
(2-ethyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473183
1-adamantyl 2,2-dimethylbutaneperoxoate
CID 88588849

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl)methoxymethyl 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2,2-dimethylbutanoate?
The IUPAC name of (2-methyl-2-adamantyl)methoxymethyl 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2,2-dimethylbutanoate (CID 159820948) is (2-methyl-2-adamantyl)methoxymethyl 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2,2-dimethylbutanoate.
What is the SMILES notation for (2-methyl-2-adamantyl)methoxymethyl 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2,2-dimethylbutanoate?
The canonical SMILES for (2-methyl-2-adamantyl)methoxymethyl 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCOCC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCOCC1(C)CC2CCC1C2.
What is the InChIKey of (2-methyl-2-adamantyl)methoxymethyl 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2,2-dimethylbutanoate?
The InChIKey is NMFOHRRDJOPTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3.C16H28O3/c1-5-18(2,3)17(20)22-12-21-11-19(4)15-7-13-6-14(9-15)10-16(19)8-13;1-5-15(2,3)14(17)19-11-18-10-16(4)9-12-6-7-13(16)8-12/h13-16H,5-12H2,1-4H3;12-13H,5-11H2,1-4H3.
What are the key properties of (2-methyl-2-adamantyl)methoxymethyl 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2,2-dimethylbutanoate?
(2-methyl-2-adamantyl)methoxymethyl 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2,2-dimethylbutanoate has a molecular weight of 576.86 g/mol, XLogP of 8.17, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl)methoxymethyl 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 159820948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).