ethane;1-ethylpyrrolidine;3-propoxypropanoic acid

C14H31NO3 — CID 162750252

IUPACethane;1-ethylpyrrolidine;3-propoxypropanoic acid
SMILESCC.CCCOCCC(=O)O.CCN1CCCC1
InChIInChI=1S/C6H13N.C6H12O3.C2H6/c1-2-7-5-3-4-6-7;1-2-4-9-5-3-6(7)8;1-2/h2-6H2,1H3;2-5H2,1H3,(H,7,8);1-2H3
InChIKeyZHYVPVHDDJPZAK-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.02
Rot. Bonds6

About ethane;1-ethylpyrrolidine;3-propoxypropanoic acid

ethane;1-ethylpyrrolidine;3-propoxypropanoic acid (PubChem CID 162750252) has the molecular formula C14H31NO3 and a molecular weight of 261.41 g/mol. Its IUPAC name is ethane;1-ethylpyrrolidine;3-propoxypropanoic acid.

Molecular Properties

Compound Nameethane;1-ethylpyrrolidine;3-propoxypropanoic acid
PubChem CID162750252
Molecular FormulaC14H31NO3
Molecular Weight261.41 g/mol
Exact Mass261.23
IUPAC Nameethane;1-ethylpyrrolidine;3-propoxypropanoic acid
SMILESCC.CCCOCCC(=O)O.CCN1CCCC1
InChIInChI=1S/C6H13N.C6H12O3.C2H6/c1-2-7-5-3-4-6-7;1-2-4-9-5-3-6(7)8;1-2/h2-6H2,1H3;2-5H2,1H3,(H,7,8);1-2H3
InChIKeyZHYVPVHDDJPZAK-UHFFFAOYSA-N
XLogP3.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethane;1-ethylpyrrolidine;3-propoxypropanoic acid?
The IUPAC name of ethane;1-ethylpyrrolidine;3-propoxypropanoic acid (CID 162750252) is ethane;1-ethylpyrrolidine;3-propoxypropanoic acid.
What is the SMILES notation for ethane;1-ethylpyrrolidine;3-propoxypropanoic acid?
The canonical SMILES for ethane;1-ethylpyrrolidine;3-propoxypropanoic acid is CC.CCCOCCC(=O)O.CCN1CCCC1.
What is the InChIKey of ethane;1-ethylpyrrolidine;3-propoxypropanoic acid?
The InChIKey is ZHYVPVHDDJPZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N.C6H12O3.C2H6/c1-2-7-5-3-4-6-7;1-2-4-9-5-3-6(7)8;1-2/h2-6H2,1H3;2-5H2,1H3,(H,7,8);1-2H3.
What are the key properties of ethane;1-ethylpyrrolidine;3-propoxypropanoic acid?
ethane;1-ethylpyrrolidine;3-propoxypropanoic acid has a molecular weight of 261.41 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethylpyrrolidine;3-propoxypropanoic acid is sourced from PubChem (CID 162750252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).