4-methylpentyl 2-oxo-2-(prop-2-enylamino)acetate

C11H19NO3 — CID 6420239

IUPAC4-methylpentyl 2-oxo-2-(prop-2-enylamino)acetate
SMILESC=CCNC(=O)C(=O)OCCCC(C)C
InChIInChI=1S/C11H19NO3/c1-4-7-12-10(13)11(14)15-8-5-6-9(2)3/h4,9H,1,5-8H2,2-3H3,(H,12,13)
InChIKeyRZNPHSSQCHBJRA-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.27
Rot. Bonds6

About 4-methylpentyl 2-oxo-2-(prop-2-enylamino)acetate

4-methylpentyl 2-oxo-2-(prop-2-enylamino)acetate (PubChem CID 6420239) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-methylpentyl 2-oxo-2-(prop-2-enylamino)acetate.

Molecular Properties

Compound Name4-methylpentyl 2-oxo-2-(prop-2-enylamino)acetate
PubChem CID6420239
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name4-methylpentyl 2-oxo-2-(prop-2-enylamino)acetate
SMILESC=CCNC(=O)C(=O)OCCCC(C)C
InChIInChI=1S/C11H19NO3/c1-4-7-12-10(13)11(14)15-8-5-6-9(2)3/h4,9H,1,5-8H2,2-3H3,(H,12,13)
InChIKeyRZNPHSSQCHBJRA-UHFFFAOYSA-N
XLogP1.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2-oxo-2-(prop-2-enylamino)acetate?
The IUPAC name of 4-methylpentyl 2-oxo-2-(prop-2-enylamino)acetate (CID 6420239) is 4-methylpentyl 2-oxo-2-(prop-2-enylamino)acetate.
What is the SMILES notation for 4-methylpentyl 2-oxo-2-(prop-2-enylamino)acetate?
The canonical SMILES for 4-methylpentyl 2-oxo-2-(prop-2-enylamino)acetate is C=CCNC(=O)C(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl 2-oxo-2-(prop-2-enylamino)acetate?
The InChIKey is RZNPHSSQCHBJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-4-7-12-10(13)11(14)15-8-5-6-9(2)3/h4,9H,1,5-8H2,2-3H3,(H,12,13).
What are the key properties of 4-methylpentyl 2-oxo-2-(prop-2-enylamino)acetate?
4-methylpentyl 2-oxo-2-(prop-2-enylamino)acetate has a molecular weight of 213.28 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-oxo-2-(prop-2-enylamino)acetate is sourced from PubChem (CID 6420239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).