[2-hydroxy-3-(2-naphthalen-2-yloxyethoxy)propyl] 2,2-dimethylbutanoate

C21H28O5 — CID 155607334

IUPAC[2-hydroxy-3-(2-naphthalen-2-yloxyethoxy)propyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(O)COCCOc1ccc2ccccc2c1
InChIInChI=1S/C21H28O5/c1-4-21(2,3)20(23)26-15-18(22)14-24-11-12-25-19-10-9-16-7-5-6-8-17(16)13-19/h5-10,13,18,22H,4,11-12,14-15H2,1-3H3
InChIKeyPUKSOUJUCZCJIJ-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.58
Rot. Bonds10

About [2-hydroxy-3-(2-naphthalen-2-yloxyethoxy)propyl] 2,2-dimethylbutanoate

[2-hydroxy-3-(2-naphthalen-2-yloxyethoxy)propyl] 2,2-dimethylbutanoate (PubChem CID 155607334) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is [2-hydroxy-3-(2-naphthalen-2-yloxyethoxy)propyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-hydroxy-3-(2-naphthalen-2-yloxyethoxy)propyl] 2,2-dimethylbutanoate
PubChem CID155607334
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name[2-hydroxy-3-(2-naphthalen-2-yloxyethoxy)propyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(O)COCCOc1ccc2ccccc2c1
InChIInChI=1S/C21H28O5/c1-4-21(2,3)20(23)26-15-18(22)14-24-11-12-25-19-10-9-16-7-5-6-8-17(16)13-19/h5-10,13,18,22H,4,11-12,14-15H2,1-3H3
InChIKeyPUKSOUJUCZCJIJ-UHFFFAOYSA-N
XLogP3.58
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-(3-bromophenoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 59017839
[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] benzoate
CID 54296810
2-(2-naphthalen-2-yloxyethoxy)ethyl 4,4-dimethylpentanoate
CID 148869293
[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 162488757
2,2-dimethyl-4-naphthalen-2-yloxybutanoic acid
CID 65248421
2-(4-tritylphenoxy)ethyl 2,2-dimethylbutanoate
CID 156654615
(2-hydroxy-3-naphthalen-2-yloxypropyl) prop-2-enoate
CID 58021551
6-(2,2-dimethylbutanoyloxy)hexyl naphthalene-2-carboxylate
CID 130432808
[4,5-dihydroxy-8-[(2-phenyl-1-benzofuran-6-yl)oxy]octyl] 2,2-dimethylbutanoate
CID 154601562
2-(4-triphenylsilylphenoxy)ethyl 2,2-dimethylbutanoate
CID 156654620
(2-hydroxy-3-propanoyloxypropyl) 2,2-dimethylbutanoate
CID 140925910
2-(9-oxothioxanthen-2-yl)oxyethyl 2,2-dimethylbutanoate
CID 118603261

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(2-naphthalen-2-yloxyethoxy)propyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-hydroxy-3-(2-naphthalen-2-yloxyethoxy)propyl] 2,2-dimethylbutanoate (CID 155607334) is [2-hydroxy-3-(2-naphthalen-2-yloxyethoxy)propyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-hydroxy-3-(2-naphthalen-2-yloxyethoxy)propyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-hydroxy-3-(2-naphthalen-2-yloxyethoxy)propyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(O)COCCOc1ccc2ccccc2c1.
What is the InChIKey of [2-hydroxy-3-(2-naphthalen-2-yloxyethoxy)propyl] 2,2-dimethylbutanoate?
The InChIKey is PUKSOUJUCZCJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O5/c1-4-21(2,3)20(23)26-15-18(22)14-24-11-12-25-19-10-9-16-7-5-6-8-17(16)13-19/h5-10,13,18,22H,4,11-12,14-15H2,1-3H3.
What are the key properties of [2-hydroxy-3-(2-naphthalen-2-yloxyethoxy)propyl] 2,2-dimethylbutanoate?
[2-hydroxy-3-(2-naphthalen-2-yloxyethoxy)propyl] 2,2-dimethylbutanoate has a molecular weight of 360.45 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(2-naphthalen-2-yloxyethoxy)propyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 155607334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).