[4-[bis(prop-2-enyl)amino]-4-oxobutyl] prop-2-enoate

C13H19NO3 — CID 20583723

IUPAC[4-[bis(prop-2-enyl)amino]-4-oxobutyl] prop-2-enoate
SMILESC=CCN(CC=C)C(=O)CCCOC(=O)C=C
InChIInChI=1S/C13H19NO3/c1-4-9-14(10-5-2)12(15)8-7-11-17-13(16)6-3/h4-6H,1-3,7-11H2
InChIKeyDJDWXPKHIDZVKY-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.70
Rot. Bonds9

About [4-[bis(prop-2-enyl)amino]-4-oxobutyl] prop-2-enoate

[4-[bis(prop-2-enyl)amino]-4-oxobutyl] prop-2-enoate (PubChem CID 20583723) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is [4-[bis(prop-2-enyl)amino]-4-oxobutyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[bis(prop-2-enyl)amino]-4-oxobutyl] prop-2-enoate
PubChem CID20583723
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name[4-[bis(prop-2-enyl)amino]-4-oxobutyl] prop-2-enoate
SMILESC=CCN(CC=C)C(=O)CCCOC(=O)C=C
InChIInChI=1S/C13H19NO3/c1-4-9-14(10-5-2)12(15)8-7-11-17-13(16)6-3/h4-6H,1-3,7-11H2
InChIKeyDJDWXPKHIDZVKY-UHFFFAOYSA-N
XLogP1.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[bis(prop-2-enyl)amino]-4-oxobutyl] prop-2-enoate?
The IUPAC name of [4-[bis(prop-2-enyl)amino]-4-oxobutyl] prop-2-enoate (CID 20583723) is [4-[bis(prop-2-enyl)amino]-4-oxobutyl] prop-2-enoate.
What is the SMILES notation for [4-[bis(prop-2-enyl)amino]-4-oxobutyl] prop-2-enoate?
The canonical SMILES for [4-[bis(prop-2-enyl)amino]-4-oxobutyl] prop-2-enoate is C=CCN(CC=C)C(=O)CCCOC(=O)C=C.
What is the InChIKey of [4-[bis(prop-2-enyl)amino]-4-oxobutyl] prop-2-enoate?
The InChIKey is DJDWXPKHIDZVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-4-9-14(10-5-2)12(15)8-7-11-17-13(16)6-3/h4-6H,1-3,7-11H2.
What are the key properties of [4-[bis(prop-2-enyl)amino]-4-oxobutyl] prop-2-enoate?
[4-[bis(prop-2-enyl)amino]-4-oxobutyl] prop-2-enoate has a molecular weight of 237.30 g/mol, XLogP of 1.70, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(prop-2-enyl)amino]-4-oxobutyl] prop-2-enoate is sourced from PubChem (CID 20583723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).