[7-(methylamino)-7-oxoheptyl] prop-2-enoate

C11H19NO3 — CID 88902231

IUPAC[7-(methylamino)-7-oxoheptyl] prop-2-enoate
SMILESC=CC(=O)OCCCCCCC(=O)NC
InChIInChI=1S/C11H19NO3/c1-3-11(14)15-9-7-5-4-6-8-10(13)12-2/h3H,1,4-9H2,2H3,(H,12,13)
InChIKeyYORBOMVBHQGVDK-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.41
Rot. Bonds8

About [7-(methylamino)-7-oxoheptyl] prop-2-enoate

[7-(methylamino)-7-oxoheptyl] prop-2-enoate (PubChem CID 88902231) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is [7-(methylamino)-7-oxoheptyl] prop-2-enoate.

Molecular Properties

Compound Name[7-(methylamino)-7-oxoheptyl] prop-2-enoate
PubChem CID88902231
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name[7-(methylamino)-7-oxoheptyl] prop-2-enoate
SMILESC=CC(=O)OCCCCCCC(=O)NC
InChIInChI=1S/C11H19NO3/c1-3-11(14)15-9-7-5-4-6-8-10(13)12-2/h3H,1,4-9H2,2H3,(H,12,13)
InChIKeyYORBOMVBHQGVDK-UHFFFAOYSA-N
XLogP1.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-(methylamino)-7-oxoheptyl] prop-2-enoate?
The IUPAC name of [7-(methylamino)-7-oxoheptyl] prop-2-enoate (CID 88902231) is [7-(methylamino)-7-oxoheptyl] prop-2-enoate.
What is the SMILES notation for [7-(methylamino)-7-oxoheptyl] prop-2-enoate?
The canonical SMILES for [7-(methylamino)-7-oxoheptyl] prop-2-enoate is C=CC(=O)OCCCCCCC(=O)NC.
What is the InChIKey of [7-(methylamino)-7-oxoheptyl] prop-2-enoate?
The InChIKey is YORBOMVBHQGVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-3-11(14)15-9-7-5-4-6-8-10(13)12-2/h3H,1,4-9H2,2H3,(H,12,13).
What are the key properties of [7-(methylamino)-7-oxoheptyl] prop-2-enoate?
[7-(methylamino)-7-oxoheptyl] prop-2-enoate has a molecular weight of 213.28 g/mol, XLogP of 1.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(methylamino)-7-oxoheptyl] prop-2-enoate is sourced from PubChem (CID 88902231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).