butyl 3-[(3-butoxy-3-oxopropyl)-hydroxyamino]propanoate

C14H27NO5 — CID 15766029

IUPACbutyl 3-[(3-butoxy-3-oxopropyl)-hydroxyamino]propanoate
SMILESCCCCOC(=O)CCN(O)CCC(=O)OCCCC
InChIInChI=1S/C14H27NO5/c1-3-5-11-19-13(16)7-9-15(18)10-8-14(17)20-12-6-4-2/h18H,3-12H2,1-2H3
InChIKeyASKIYYVUVBUSLR-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.14
Rot. Bonds12

About butyl 3-[(3-butoxy-3-oxopropyl)-hydroxyamino]propanoate

butyl 3-[(3-butoxy-3-oxopropyl)-hydroxyamino]propanoate (PubChem CID 15766029) has the molecular formula C14H27NO5 and a molecular weight of 289.37 g/mol. Its IUPAC name is butyl 3-[(3-butoxy-3-oxopropyl)-hydroxyamino]propanoate.

Molecular Properties

Compound Namebutyl 3-[(3-butoxy-3-oxopropyl)-hydroxyamino]propanoate
PubChem CID15766029
Molecular FormulaC14H27NO5
Molecular Weight289.37 g/mol
Exact Mass289.19
IUPAC Namebutyl 3-[(3-butoxy-3-oxopropyl)-hydroxyamino]propanoate
SMILESCCCCOC(=O)CCN(O)CCC(=O)OCCCC
InChIInChI=1S/C14H27NO5/c1-3-5-11-19-13(16)7-9-15(18)10-8-14(17)20-12-6-4-2/h18H,3-12H2,1-2H3
InChIKeyASKIYYVUVBUSLR-UHFFFAOYSA-N
XLogP2.14
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 3-[(3-butoxy-3-oxopropyl)-hydroxyamino]propanoate?
The IUPAC name of butyl 3-[(3-butoxy-3-oxopropyl)-hydroxyamino]propanoate (CID 15766029) is butyl 3-[(3-butoxy-3-oxopropyl)-hydroxyamino]propanoate.
What is the SMILES notation for butyl 3-[(3-butoxy-3-oxopropyl)-hydroxyamino]propanoate?
The canonical SMILES for butyl 3-[(3-butoxy-3-oxopropyl)-hydroxyamino]propanoate is CCCCOC(=O)CCN(O)CCC(=O)OCCCC.
What is the InChIKey of butyl 3-[(3-butoxy-3-oxopropyl)-hydroxyamino]propanoate?
The InChIKey is ASKIYYVUVBUSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO5/c1-3-5-11-19-13(16)7-9-15(18)10-8-14(17)20-12-6-4-2/h18H,3-12H2,1-2H3.
What are the key properties of butyl 3-[(3-butoxy-3-oxopropyl)-hydroxyamino]propanoate?
butyl 3-[(3-butoxy-3-oxopropyl)-hydroxyamino]propanoate has a molecular weight of 289.37 g/mol, XLogP of 2.14, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[(3-butoxy-3-oxopropyl)-hydroxyamino]propanoate is sourced from PubChem (CID 15766029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).