methyl 2-(4-hydroxybutylamino)pent-4-enoate

C10H19NO3 — CID 71447118

IUPACmethyl 2-(4-hydroxybutylamino)pent-4-enoate
SMILESC=CCC(NCCCCO)C(=O)OC
InChIInChI=1S/C10H19NO3/c1-3-6-9(10(13)14-2)11-7-4-5-8-12/h3,9,11-12H,1,4-8H2,2H3
InChIKeyHUIRYEBWJNXTTR-UHFFFAOYSA-N
MW201.27 g/mol
LogP0.47
Rot. Bonds8

About methyl 2-(4-hydroxybutylamino)pent-4-enoate

methyl 2-(4-hydroxybutylamino)pent-4-enoate (PubChem CID 71447118) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is methyl 2-(4-hydroxybutylamino)pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-(4-hydroxybutylamino)pent-4-enoate
PubChem CID71447118
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Namemethyl 2-(4-hydroxybutylamino)pent-4-enoate
SMILESC=CCC(NCCCCO)C(=O)OC
InChIInChI=1S/C10H19NO3/c1-3-6-9(10(13)14-2)11-7-4-5-8-12/h3,9,11-12H,1,4-8H2,2H3
InChIKeyHUIRYEBWJNXTTR-UHFFFAOYSA-N
XLogP0.47
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.47
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-hydroxybutylamino)pent-4-enoate?
The IUPAC name of methyl 2-(4-hydroxybutylamino)pent-4-enoate (CID 71447118) is methyl 2-(4-hydroxybutylamino)pent-4-enoate.
What is the SMILES notation for methyl 2-(4-hydroxybutylamino)pent-4-enoate?
The canonical SMILES for methyl 2-(4-hydroxybutylamino)pent-4-enoate is C=CCC(NCCCCO)C(=O)OC.
What is the InChIKey of methyl 2-(4-hydroxybutylamino)pent-4-enoate?
The InChIKey is HUIRYEBWJNXTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-3-6-9(10(13)14-2)11-7-4-5-8-12/h3,9,11-12H,1,4-8H2,2H3.
What are the key properties of methyl 2-(4-hydroxybutylamino)pent-4-enoate?
methyl 2-(4-hydroxybutylamino)pent-4-enoate has a molecular weight of 201.27 g/mol, XLogP of 0.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-hydroxybutylamino)pent-4-enoate is sourced from PubChem (CID 71447118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).