2-[ethyl(2-hydroxypentyl)amino]ethyl (E)-but-2-enoate

C13H25NO3 — CID 102116758

IUPAC2-[ethyl(2-hydroxypentyl)amino]ethyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCN(CC)CC(O)CCC
InChIInChI=1S/C13H25NO3/c1-4-7-12(15)11-14(6-3)9-10-17-13(16)8-5-2/h5,8,12,15H,4,6-7,9-11H2,1-3H3/b8-5+
InChIKeyTVFYBPZKOBPSMC-VMPITWQZSA-N
MW243.35 g/mol
LogP1.59
Rot. Bonds9

About 2-[ethyl(2-hydroxypentyl)amino]ethyl (E)-but-2-enoate

2-[ethyl(2-hydroxypentyl)amino]ethyl (E)-but-2-enoate (PubChem CID 102116758) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[ethyl(2-hydroxypentyl)amino]ethyl (E)-but-2-enoate.

Molecular Properties

Compound Name2-[ethyl(2-hydroxypentyl)amino]ethyl (E)-but-2-enoate
PubChem CID102116758
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name2-[ethyl(2-hydroxypentyl)amino]ethyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCN(CC)CC(O)CCC
InChIInChI=1S/C13H25NO3/c1-4-7-12(15)11-14(6-3)9-10-17-13(16)8-5-2/h5,8,12,15H,4,6-7,9-11H2,1-3H3/b8-5+
InChIKeyTVFYBPZKOBPSMC-VMPITWQZSA-N
XLogP1.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(2-hydroxypentyl)amino]ethyl (E)-but-2-enoate?
The IUPAC name of 2-[ethyl(2-hydroxypentyl)amino]ethyl (E)-but-2-enoate (CID 102116758) is 2-[ethyl(2-hydroxypentyl)amino]ethyl (E)-but-2-enoate.
What is the SMILES notation for 2-[ethyl(2-hydroxypentyl)amino]ethyl (E)-but-2-enoate?
The canonical SMILES for 2-[ethyl(2-hydroxypentyl)amino]ethyl (E)-but-2-enoate is C/C=C/C(=O)OCCN(CC)CC(O)CCC.
What is the InChIKey of 2-[ethyl(2-hydroxypentyl)amino]ethyl (E)-but-2-enoate?
The InChIKey is TVFYBPZKOBPSMC-VMPITWQZSA-N. The full InChI is InChI=1S/C13H25NO3/c1-4-7-12(15)11-14(6-3)9-10-17-13(16)8-5-2/h5,8,12,15H,4,6-7,9-11H2,1-3H3/b8-5+.
What are the key properties of 2-[ethyl(2-hydroxypentyl)amino]ethyl (E)-but-2-enoate?
2-[ethyl(2-hydroxypentyl)amino]ethyl (E)-but-2-enoate has a molecular weight of 243.35 g/mol, XLogP of 1.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(2-hydroxypentyl)amino]ethyl (E)-but-2-enoate is sourced from PubChem (CID 102116758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).