2-(5-aminopentanoyloxy)ethyl 2,2-dimethylbutanoate

C13H25NO4 — CID 89221864

IUPAC2-(5-aminopentanoyloxy)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOC(=O)CCCCN
InChIInChI=1S/C13H25NO4/c1-4-13(2,3)12(16)18-10-9-17-11(15)7-5-6-8-14/h4-10,14H2,1-3H3
InChIKeyVZSTZKPZXWBKLD-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.64
Rot. Bonds9

About 2-(5-aminopentanoyloxy)ethyl 2,2-dimethylbutanoate

2-(5-aminopentanoyloxy)ethyl 2,2-dimethylbutanoate (PubChem CID 89221864) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(5-aminopentanoyloxy)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(5-aminopentanoyloxy)ethyl 2,2-dimethylbutanoate
PubChem CID89221864
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name2-(5-aminopentanoyloxy)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOC(=O)CCCCN
InChIInChI=1S/C13H25NO4/c1-4-13(2,3)12(16)18-10-9-17-11(15)7-5-6-8-14/h4-10,14H2,1-3H3
InChIKeyVZSTZKPZXWBKLD-UHFFFAOYSA-N
XLogP1.64
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.64
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

[6-[2-(2,2-dimethylbutanoyloxy)ethoxy]-6-oxohexyl] 6-hydroxyhexanoate
CID 165092850
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
CID 59853365
CID 59853365
4-[4-(2,2-dimethylbutanoyloxy)butoxy]-4-oxobutanoic acid
CID 58715917
[4-(6-methylsulfanylhexoxy)-4-oxobutyl] 2,2-dimethylbutanoate
CID 161217773
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
butyl 7-aminoheptanoate
CID 20502898
[4-oxo-4-(2,3,3-trimethylbutan-2-yloxy)butyl] 2,2-dimethylbutanoate
CID 59819219
4-oxopentyl 2,2-dimethylbutanoate
CID 167427927
pentyl 7-aminoheptanoate
CID 61304511
4-aminobutyl octadecanoate
CID 57169146
4-aminobutyl decanoate
CID 57039982

Frequently Asked Questions

What is the IUPAC name of 2-(5-aminopentanoyloxy)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-(5-aminopentanoyloxy)ethyl 2,2-dimethylbutanoate (CID 89221864) is 2-(5-aminopentanoyloxy)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(5-aminopentanoyloxy)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(5-aminopentanoyloxy)ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCOC(=O)CCCCN.
What is the InChIKey of 2-(5-aminopentanoyloxy)ethyl 2,2-dimethylbutanoate?
The InChIKey is VZSTZKPZXWBKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-4-13(2,3)12(16)18-10-9-17-11(15)7-5-6-8-14/h4-10,14H2,1-3H3.
What are the key properties of 2-(5-aminopentanoyloxy)ethyl 2,2-dimethylbutanoate?
2-(5-aminopentanoyloxy)ethyl 2,2-dimethylbutanoate has a molecular weight of 259.35 g/mol, XLogP of 1.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-aminopentanoyloxy)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 89221864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).