methyl 4-oxo-4-(pent-4-enylamino)butanoate

C10H17NO3 — CID 156528584

IUPACmethyl 4-oxo-4-(pent-4-enylamino)butanoate
SMILESC=CCCCNC(=O)CCC(=O)OC
InChIInChI=1S/C10H17NO3/c1-3-4-5-8-11-9(12)6-7-10(13)14-2/h3H,1,4-8H2,2H3,(H,11,12)
InChIKeyVXPJMMOBMVUMSE-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.02
Rot. Bonds7

About methyl 4-oxo-4-(pent-4-enylamino)butanoate

methyl 4-oxo-4-(pent-4-enylamino)butanoate (PubChem CID 156528584) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is methyl 4-oxo-4-(pent-4-enylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-(pent-4-enylamino)butanoate
PubChem CID156528584
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namemethyl 4-oxo-4-(pent-4-enylamino)butanoate
SMILESC=CCCCNC(=O)CCC(=O)OC
InChIInChI=1S/C10H17NO3/c1-3-4-5-8-11-9(12)6-7-10(13)14-2/h3H,1,4-8H2,2H3,(H,11,12)
InChIKeyVXPJMMOBMVUMSE-UHFFFAOYSA-N
XLogP1.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-oxo-4-(pent-4-enylamino)butanoate?
The IUPAC name of methyl 4-oxo-4-(pent-4-enylamino)butanoate (CID 156528584) is methyl 4-oxo-4-(pent-4-enylamino)butanoate.
What is the SMILES notation for methyl 4-oxo-4-(pent-4-enylamino)butanoate?
The canonical SMILES for methyl 4-oxo-4-(pent-4-enylamino)butanoate is C=CCCCNC(=O)CCC(=O)OC.
What is the InChIKey of methyl 4-oxo-4-(pent-4-enylamino)butanoate?
The InChIKey is VXPJMMOBMVUMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-3-4-5-8-11-9(12)6-7-10(13)14-2/h3H,1,4-8H2,2H3,(H,11,12).
What are the key properties of methyl 4-oxo-4-(pent-4-enylamino)butanoate?
methyl 4-oxo-4-(pent-4-enylamino)butanoate has a molecular weight of 199.25 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-(pent-4-enylamino)butanoate is sourced from PubChem (CID 156528584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).