1-[(3-amino-2-oxopropoxy)methoxy]butan-2-one

C8H15NO4 — CID 159026546

IUPAC1-[(3-amino-2-oxopropoxy)methoxy]butan-2-one
SMILESCCC(=O)COCOCC(=O)CN
InChIInChI=1S/C8H15NO4/c1-2-7(10)4-12-6-13-5-8(11)3-9/h2-6,9H2,1H3
InChIKeyORKUKPSEOSWADV-UHFFFAOYSA-N
MW189.21 g/mol
LogP-0.52
Rot. Bonds8

About 1-[(3-amino-2-oxopropoxy)methoxy]butan-2-one

1-[(3-amino-2-oxopropoxy)methoxy]butan-2-one (PubChem CID 159026546) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is 1-[(3-amino-2-oxopropoxy)methoxy]butan-2-one.

Molecular Properties

Compound Name1-[(3-amino-2-oxopropoxy)methoxy]butan-2-one
PubChem CID159026546
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name1-[(3-amino-2-oxopropoxy)methoxy]butan-2-one
SMILESCCC(=O)COCOCC(=O)CN
InChIInChI=1S/C8H15NO4/c1-2-7(10)4-12-6-13-5-8(11)3-9/h2-6,9H2,1H3
InChIKeyORKUKPSEOSWADV-UHFFFAOYSA-N
XLogP-0.52
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-2-oxopropoxy)methoxy]butan-2-one?
The IUPAC name of 1-[(3-amino-2-oxopropoxy)methoxy]butan-2-one (CID 159026546) is 1-[(3-amino-2-oxopropoxy)methoxy]butan-2-one.
What is the SMILES notation for 1-[(3-amino-2-oxopropoxy)methoxy]butan-2-one?
The canonical SMILES for 1-[(3-amino-2-oxopropoxy)methoxy]butan-2-one is CCC(=O)COCOCC(=O)CN.
What is the InChIKey of 1-[(3-amino-2-oxopropoxy)methoxy]butan-2-one?
The InChIKey is ORKUKPSEOSWADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-2-7(10)4-12-6-13-5-8(11)3-9/h2-6,9H2,1H3.
What are the key properties of 1-[(3-amino-2-oxopropoxy)methoxy]butan-2-one?
1-[(3-amino-2-oxopropoxy)methoxy]butan-2-one has a molecular weight of 189.21 g/mol, XLogP of -0.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-2-oxopropoxy)methoxy]butan-2-one is sourced from PubChem (CID 159026546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).