2-[bis(pent-4-en-2-yl)amino]-2-oxoacetate

C12H18NO3- — CID 22766256

IUPAC2-[bis(pent-4-en-2-yl)amino]-2-oxoacetate
SMILESC=CCC(C)N(C(=O)C(=O)[O-])C(C)CC=C
InChIInChI=1S/C12H19NO3/c1-5-7-9(3)13(10(4)8-6-2)11(14)12(15)16/h5-6,9-10H,1-2,7-8H2,3-4H3,(H,15,16)/p-1
InChIKeyNHMBLPMJCZKGRG-UHFFFAOYSA-M
MW224.28 g/mol
LogP0.49
Rot. Bonds6

About 2-[bis(pent-4-en-2-yl)amino]-2-oxoacetate

2-[bis(pent-4-en-2-yl)amino]-2-oxoacetate (PubChem CID 22766256) has the molecular formula C12H18NO3- and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-[bis(pent-4-en-2-yl)amino]-2-oxoacetate.

Molecular Properties

Compound Name2-[bis(pent-4-en-2-yl)amino]-2-oxoacetate
PubChem CID22766256
Molecular FormulaC12H18NO3-
Molecular Weight224.28 g/mol
Exact Mass224.13
IUPAC Name2-[bis(pent-4-en-2-yl)amino]-2-oxoacetate
SMILESC=CCC(C)N(C(=O)C(=O)[O-])C(C)CC=C
InChIInChI=1S/C12H19NO3/c1-5-7-9(3)13(10(4)8-6-2)11(14)12(15)16/h5-6,9-10H,1-2,7-8H2,3-4H3,(H,15,16)/p-1
InChIKeyNHMBLPMJCZKGRG-UHFFFAOYSA-M
XLogP0.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-[bis(pent-4-en-2-yl)amino]-2-oxoacetate?
The IUPAC name of 2-[bis(pent-4-en-2-yl)amino]-2-oxoacetate (CID 22766256) is 2-[bis(pent-4-en-2-yl)amino]-2-oxoacetate.
What is the SMILES notation for 2-[bis(pent-4-en-2-yl)amino]-2-oxoacetate?
The canonical SMILES for 2-[bis(pent-4-en-2-yl)amino]-2-oxoacetate is C=CCC(C)N(C(=O)C(=O)[O-])C(C)CC=C.
What is the InChIKey of 2-[bis(pent-4-en-2-yl)amino]-2-oxoacetate?
The InChIKey is NHMBLPMJCZKGRG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19NO3/c1-5-7-9(3)13(10(4)8-6-2)11(14)12(15)16/h5-6,9-10H,1-2,7-8H2,3-4H3,(H,15,16)/p-1.
What are the key properties of 2-[bis(pent-4-en-2-yl)amino]-2-oxoacetate?
2-[bis(pent-4-en-2-yl)amino]-2-oxoacetate has a molecular weight of 224.28 g/mol, XLogP of 0.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(pent-4-en-2-yl)amino]-2-oxoacetate is sourced from PubChem (CID 22766256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).