2-(2-adamantyloxymethoxy)ethyl 2,2-dimethylbutanoate

C19H32O4 — CID 59197515

IUPAC2-(2-adamantyloxymethoxy)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOCOC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H32O4/c1-4-19(2,3)18(20)22-6-5-21-12-23-17-15-8-13-7-14(10-15)11-16(17)9-13/h13-17H,4-12H2,1-3H3
InChIKeyLUVOKYSWGBIEOP-UHFFFAOYSA-N
MW324.46 g/mol
LogP3.78
Rot. Bonds8

About 2-(2-adamantyloxymethoxy)ethyl 2,2-dimethylbutanoate

2-(2-adamantyloxymethoxy)ethyl 2,2-dimethylbutanoate (PubChem CID 59197515) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 2-(2-adamantyloxymethoxy)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(2-adamantyloxymethoxy)ethyl 2,2-dimethylbutanoate
PubChem CID59197515
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name2-(2-adamantyloxymethoxy)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOCOC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H32O4/c1-4-19(2,3)18(20)22-6-5-21-12-23-17-15-8-13-7-14(10-15)11-16(17)9-13/h13-17H,4-12H2,1-3H3
InChIKeyLUVOKYSWGBIEOP-UHFFFAOYSA-N
XLogP3.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
[2-(2-adamantyloxy)-2-oxoethyl] 2,2-dimethylbutanoate
CID 59289706
2-(3-oxobutoxymethoxy)ethyl 2,2-dimethylbutanoate
CID 59991240
2-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]cyclohexane-1-carboxylic acid
CID 20770057
2-(2-oxopropoxymethoxy)ethyl 2,2-dimethylbutanoate
CID 59017070
2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 89211255
2-adamantyloxymethyl propanoate
CID 89187073
2-(oxiran-2-ylmethoxy)ethyl 2,2-dimethylbutanoate
CID 21349115
2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2-dimethylbutanoate
CID 89127071
2-adamantyloxymethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2,2-dimethylbutanoic acid
CID 162138438
2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2,2-dimethylbutanoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate
CID 162078010
2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate
CID 158916916

Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyloxymethoxy)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-(2-adamantyloxymethoxy)ethyl 2,2-dimethylbutanoate (CID 59197515) is 2-(2-adamantyloxymethoxy)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(2-adamantyloxymethoxy)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(2-adamantyloxymethoxy)ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCOCOC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(2-adamantyloxymethoxy)ethyl 2,2-dimethylbutanoate?
The InChIKey is LUVOKYSWGBIEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-4-19(2,3)18(20)22-6-5-21-12-23-17-15-8-13-7-14(10-15)11-16(17)9-13/h13-17H,4-12H2,1-3H3.
What are the key properties of 2-(2-adamantyloxymethoxy)ethyl 2,2-dimethylbutanoate?
2-(2-adamantyloxymethoxy)ethyl 2,2-dimethylbutanoate has a molecular weight of 324.46 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyloxymethoxy)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59197515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).