methyl 4-(3-oxopropylideneamino)butanoate

C8H13NO3 — CID 89226604

IUPACmethyl 4-(3-oxopropylideneamino)butanoate
SMILESCOC(=O)CCC/N=C/CC=O
InChIInChI=1S/C8H13NO3/c1-12-8(11)4-2-5-9-6-3-7-10/h6-7H,2-5H2,1H3/b9-6+
InChIKeyJHONUEKLQCDASK-RMKNXTFCSA-N
MW171.20 g/mol
LogP0.60
Rot. Bonds6

About methyl 4-(3-oxopropylideneamino)butanoate

methyl 4-(3-oxopropylideneamino)butanoate (PubChem CID 89226604) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl 4-(3-oxopropylideneamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(3-oxopropylideneamino)butanoate
PubChem CID89226604
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl 4-(3-oxopropylideneamino)butanoate
SMILESCOC(=O)CCC/N=C/CC=O
InChIInChI=1S/C8H13NO3/c1-12-8(11)4-2-5-9-6-3-7-10/h6-7H,2-5H2,1H3/b9-6+
InChIKeyJHONUEKLQCDASK-RMKNXTFCSA-N
XLogP0.60
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-oxopropylideneamino)butanoate?
The IUPAC name of methyl 4-(3-oxopropylideneamino)butanoate (CID 89226604) is methyl 4-(3-oxopropylideneamino)butanoate.
What is the SMILES notation for methyl 4-(3-oxopropylideneamino)butanoate?
The canonical SMILES for methyl 4-(3-oxopropylideneamino)butanoate is COC(=O)CCC/N=C/CC=O.
What is the InChIKey of methyl 4-(3-oxopropylideneamino)butanoate?
The InChIKey is JHONUEKLQCDASK-RMKNXTFCSA-N. The full InChI is InChI=1S/C8H13NO3/c1-12-8(11)4-2-5-9-6-3-7-10/h6-7H,2-5H2,1H3/b9-6+.
What are the key properties of methyl 4-(3-oxopropylideneamino)butanoate?
methyl 4-(3-oxopropylideneamino)butanoate has a molecular weight of 171.20 g/mol, XLogP of 0.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-oxopropylideneamino)butanoate is sourced from PubChem (CID 89226604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).