hexan-3-yl 3-[2-(2-aminoethoxy)ethoxy]propanoate

C13H27NO4 — CID 163807927

IUPAChexan-3-yl 3-[2-(2-aminoethoxy)ethoxy]propanoate
SMILESCCCC(CC)OC(=O)CCOCCOCCN
InChIInChI=1S/C13H27NO4/c1-3-5-12(4-2)18-13(15)6-8-16-10-11-17-9-7-14/h12H,3-11,14H2,1-2H3
InChIKeyNKQZPLNBYLILKI-UHFFFAOYSA-N
MW261.36 g/mol
LogP1.49
Rot. Bonds12

About hexan-3-yl 3-[2-(2-aminoethoxy)ethoxy]propanoate

hexan-3-yl 3-[2-(2-aminoethoxy)ethoxy]propanoate (PubChem CID 163807927) has the molecular formula C13H27NO4 and a molecular weight of 261.36 g/mol. Its IUPAC name is hexan-3-yl 3-[2-(2-aminoethoxy)ethoxy]propanoate.

Molecular Properties

Compound Namehexan-3-yl 3-[2-(2-aminoethoxy)ethoxy]propanoate
PubChem CID163807927
Molecular FormulaC13H27NO4
Molecular Weight261.36 g/mol
Exact Mass261.19
IUPAC Namehexan-3-yl 3-[2-(2-aminoethoxy)ethoxy]propanoate
SMILESCCCC(CC)OC(=O)CCOCCOCCN
InChIInChI=1S/C13H27NO4/c1-3-5-12(4-2)18-13(15)6-8-16-10-11-17-9-7-14/h12H,3-11,14H2,1-2H3
InChIKeyNKQZPLNBYLILKI-UHFFFAOYSA-N
XLogP1.49
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 51.49
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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Frequently Asked Questions

What is the IUPAC name of hexan-3-yl 3-[2-(2-aminoethoxy)ethoxy]propanoate?
The IUPAC name of hexan-3-yl 3-[2-(2-aminoethoxy)ethoxy]propanoate (CID 163807927) is hexan-3-yl 3-[2-(2-aminoethoxy)ethoxy]propanoate.
What is the SMILES notation for hexan-3-yl 3-[2-(2-aminoethoxy)ethoxy]propanoate?
The canonical SMILES for hexan-3-yl 3-[2-(2-aminoethoxy)ethoxy]propanoate is CCCC(CC)OC(=O)CCOCCOCCN.
What is the InChIKey of hexan-3-yl 3-[2-(2-aminoethoxy)ethoxy]propanoate?
The InChIKey is NKQZPLNBYLILKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO4/c1-3-5-12(4-2)18-13(15)6-8-16-10-11-17-9-7-14/h12H,3-11,14H2,1-2H3.
What are the key properties of hexan-3-yl 3-[2-(2-aminoethoxy)ethoxy]propanoate?
hexan-3-yl 3-[2-(2-aminoethoxy)ethoxy]propanoate has a molecular weight of 261.36 g/mol, XLogP of 1.49, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-3-yl 3-[2-(2-aminoethoxy)ethoxy]propanoate is sourced from PubChem (CID 163807927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).