2,2-dimethylpropyl 5-(2-methoxyethoxy)pentanoate

C13H26O4 — CID 147908523

IUPAC2,2-dimethylpropyl 5-(2-methoxyethoxy)pentanoate
SMILESCOCCOCCCCC(=O)OCC(C)(C)C
InChIInChI=1S/C13H26O4/c1-13(2,3)11-17-12(14)7-5-6-8-16-10-9-15-4/h5-11H2,1-4H3
InChIKeyIFQWKJLXYQJZKS-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.41
Rot. Bonds9

About 2,2-dimethylpropyl 5-(2-methoxyethoxy)pentanoate

2,2-dimethylpropyl 5-(2-methoxyethoxy)pentanoate (PubChem CID 147908523) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is 2,2-dimethylpropyl 5-(2-methoxyethoxy)pentanoate.

Molecular Properties

Compound Name2,2-dimethylpropyl 5-(2-methoxyethoxy)pentanoate
PubChem CID147908523
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name2,2-dimethylpropyl 5-(2-methoxyethoxy)pentanoate
SMILESCOCCOCCCCC(=O)OCC(C)(C)C
InChIInChI=1S/C13H26O4/c1-13(2,3)11-17-12(14)7-5-6-8-16-10-9-15-4/h5-11H2,1-4H3
InChIKeyIFQWKJLXYQJZKS-UHFFFAOYSA-N
XLogP2.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 10-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]decanoate
CID 118671454
6-O-[2-(2,2-dimethylpropoxy)ethyl] 1-O-(4-hydroxybutyl) hexanedioate
CID 175013288
bis[3-[2-(2,2-dimethylpropoxy)ethoxy]-2,2-dimethyl-3-oxopropyl] hexanedioate
CID 175062622
ethyl 6-[2-(3-methoxypropoxy)ethoxy]hexanoate
CID 103176658
10-O-(2,2-dimethylpropyl) 1-O-heptyl decanedioate
CID 91728782
2,2-dimethylpropyl tetradecanoate
CID 14402139
2-methoxyethyl 5-methoxypentanoate
CID 58454735
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4,4-dimethylpentanoate
CID 58409057
6-(2,2-dimethylpropoxy)-6-oxohexanoic acid;ethene
CID 175955666
hexadecyl 4-(2-methoxyethoxy)butanoate
CID 121469419
6-methoxyhexanoyloxymethyl 7,7-dimethyloctanoate
CID 59391824
5-O-(2,2-dimethylpropyl) 1-O-tetradecyl pentanedioate
CID 91706597

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 5-(2-methoxyethoxy)pentanoate?
The IUPAC name of 2,2-dimethylpropyl 5-(2-methoxyethoxy)pentanoate (CID 147908523) is 2,2-dimethylpropyl 5-(2-methoxyethoxy)pentanoate.
What is the SMILES notation for 2,2-dimethylpropyl 5-(2-methoxyethoxy)pentanoate?
The canonical SMILES for 2,2-dimethylpropyl 5-(2-methoxyethoxy)pentanoate is COCCOCCCCC(=O)OCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl 5-(2-methoxyethoxy)pentanoate?
The InChIKey is IFQWKJLXYQJZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4/c1-13(2,3)11-17-12(14)7-5-6-8-16-10-9-15-4/h5-11H2,1-4H3.
What are the key properties of 2,2-dimethylpropyl 5-(2-methoxyethoxy)pentanoate?
2,2-dimethylpropyl 5-(2-methoxyethoxy)pentanoate has a molecular weight of 246.35 g/mol, XLogP of 2.41, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 5-(2-methoxyethoxy)pentanoate is sourced from PubChem (CID 147908523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).