[2-(2-methoxyethyl)-2-adamantyl] 2-methylbutanoate

C18H30O3 — CID 23528271

IUPAC[2-(2-methoxyethyl)-2-adamantyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(CCOC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H30O3/c1-4-12(2)17(19)21-18(5-6-20-3)15-8-13-7-14(10-15)11-16(18)9-13/h12-16H,4-11H2,1-3H3
InChIKeyGRIUUUKWJINRAP-UHFFFAOYSA-N
MW294.43 g/mol
LogP3.81
Rot. Bonds6

About [2-(2-methoxyethyl)-2-adamantyl] 2-methylbutanoate

[2-(2-methoxyethyl)-2-adamantyl] 2-methylbutanoate (PubChem CID 23528271) has the molecular formula C18H30O3 and a molecular weight of 294.43 g/mol. Its IUPAC name is [2-(2-methoxyethyl)-2-adamantyl] 2-methylbutanoate.

Molecular Properties

Compound Name[2-(2-methoxyethyl)-2-adamantyl] 2-methylbutanoate
PubChem CID23528271
Molecular FormulaC18H30O3
Molecular Weight294.43 g/mol
Exact Mass294.22
IUPAC Name[2-(2-methoxyethyl)-2-adamantyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(CCOC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H30O3/c1-4-12(2)17(19)21-18(5-6-20-3)15-8-13-7-14(10-15)11-16(18)9-13/h12-16H,4-11H2,1-3H3
InChIKeyGRIUUUKWJINRAP-UHFFFAOYSA-N
XLogP3.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.43
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl (2-hydroxy-2-adamantyl)acetate
CID 5305266
(2-Methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 20743935
(2-Methyl-2-adamantyl) 3,3,3-trifluoropropanoate
CID 20826498
(2-Ethyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 21063618
[3-[(2-Butyl-2-adamantyl)oxy]-3-oxopropyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 57752226
(2-Methyl-2-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate
CID 57806688
(2-Propan-2-yl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 58003148
(2-Methyl-2-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate
CID 58143105
[3-[(2-Methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-difluoropropanoate
CID 58143108
(2-Methyl-2-adamantyl) 13-(2,2-difluoropropanoyloxy)tridecanoate
CID 58143117
(2-Methyl-2-adamantyl) 4-(2,2-difluoropropanoyloxy)butanoate
CID 58143133
(2-Methyl-2-adamantyl) 7-(2,2-difluoropropanoyloxy)heptanoate
CID 58143135

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethyl)-2-adamantyl] 2-methylbutanoate?
The IUPAC name of [2-(2-methoxyethyl)-2-adamantyl] 2-methylbutanoate (CID 23528271) is [2-(2-methoxyethyl)-2-adamantyl] 2-methylbutanoate.
What is the SMILES notation for [2-(2-methoxyethyl)-2-adamantyl] 2-methylbutanoate?
The canonical SMILES for [2-(2-methoxyethyl)-2-adamantyl] 2-methylbutanoate is CCC(C)C(=O)OC1(CCOC)C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-(2-methoxyethyl)-2-adamantyl] 2-methylbutanoate?
The InChIKey is GRIUUUKWJINRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-4-12(2)17(19)21-18(5-6-20-3)15-8-13-7-14(10-15)11-16(18)9-13/h12-16H,4-11H2,1-3H3.
What are the key properties of [2-(2-methoxyethyl)-2-adamantyl] 2-methylbutanoate?
[2-(2-methoxyethyl)-2-adamantyl] 2-methylbutanoate has a molecular weight of 294.43 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethyl)-2-adamantyl] 2-methylbutanoate is sourced from PubChem (CID 23528271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).