2-[(E)-but-2-enoxy]ethyl 3-(butylamino)propanoate

C13H25NO3 — CID 54030765

IUPAC2-[(E)-but-2-enoxy]ethyl 3-(butylamino)propanoate
SMILESC/C=C/COCCOC(=O)CCNCCCC
InChIInChI=1S/C13H25NO3/c1-3-5-8-14-9-7-13(15)17-12-11-16-10-6-4-2/h4,6,14H,3,5,7-12H2,1-2H3/b6-4+
InChIKeyYNYKAUJJKPKIAR-GQCTYLIASA-N
MW243.35 g/mol
LogP1.90
Rot. Bonds11

About 2-[(E)-but-2-enoxy]ethyl 3-(butylamino)propanoate

2-[(E)-but-2-enoxy]ethyl 3-(butylamino)propanoate (PubChem CID 54030765) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[(E)-but-2-enoxy]ethyl 3-(butylamino)propanoate.

Molecular Properties

Compound Name2-[(E)-but-2-enoxy]ethyl 3-(butylamino)propanoate
PubChem CID54030765
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name2-[(E)-but-2-enoxy]ethyl 3-(butylamino)propanoate
SMILESC/C=C/COCCOC(=O)CCNCCCC
InChIInChI=1S/C13H25NO3/c1-3-5-8-14-9-7-13(15)17-12-11-16-10-6-4-2/h4,6,14H,3,5,7-12H2,1-2H3/b6-4+
InChIKeyYNYKAUJJKPKIAR-GQCTYLIASA-N
XLogP1.90
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 3-[3-[(3-oxo-3-propoxypropyl)amino]propylamino]propanoate
CID 58040601
2-[2-(propylamino)ethoxy]ethyl pentanoate
CID 82532625
ethyl 3-(octylamino)propanoate
CID 46318537
1-but-2-enoxybutane
CID 543904
3-(3-octadec-9-enoyloxypropylamino)propyl octadec-9-enoate
CID 123167253
3-(butylamino)propyl propanoate
CID 82532356
dodecyl tridecanoate;N-octyloctan-1-amine
CID 88604290
nonyl 4-(nonylamino)butanoate
CID 142432007
heptyl 3-(ethylamino)propanoate
CID 62328311
N-(2-but-2-enoxyethyl)propan-1-amine
CID 76940105
2-[[(Z)-octadec-9-enyl]amino]ethyl (Z)-octadec-9-enoate
CID 169290665
butyl (E)-hex-4-enoate
CID 88959438

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-enoxy]ethyl 3-(butylamino)propanoate?
The IUPAC name of 2-[(E)-but-2-enoxy]ethyl 3-(butylamino)propanoate (CID 54030765) is 2-[(E)-but-2-enoxy]ethyl 3-(butylamino)propanoate.
What is the SMILES notation for 2-[(E)-but-2-enoxy]ethyl 3-(butylamino)propanoate?
The canonical SMILES for 2-[(E)-but-2-enoxy]ethyl 3-(butylamino)propanoate is C/C=C/COCCOC(=O)CCNCCCC.
What is the InChIKey of 2-[(E)-but-2-enoxy]ethyl 3-(butylamino)propanoate?
The InChIKey is YNYKAUJJKPKIAR-GQCTYLIASA-N. The full InChI is InChI=1S/C13H25NO3/c1-3-5-8-14-9-7-13(15)17-12-11-16-10-6-4-2/h4,6,14H,3,5,7-12H2,1-2H3/b6-4+.
What are the key properties of 2-[(E)-but-2-enoxy]ethyl 3-(butylamino)propanoate?
2-[(E)-but-2-enoxy]ethyl 3-(butylamino)propanoate has a molecular weight of 243.35 g/mol, XLogP of 1.90, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enoxy]ethyl 3-(butylamino)propanoate is sourced from PubChem (CID 54030765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).