ethenyl 3-(7-oxoazepan-2-yl)prop-2-enoate

C11H15NO3 — CID 66923749

IUPACethenyl 3-(7-oxoazepan-2-yl)prop-2-enoate
SMILESC=COC(=O)C=CC1CCCCC(=O)N1
InChIInChI=1S/C11H15NO3/c1-2-15-11(14)8-7-9-5-3-4-6-10(13)12-9/h2,7-9H,1,3-6H2,(H,12,13)
InChIKeyJAJDKCVRRWXCEC-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.29
Rot. Bonds3

About ethenyl 3-(7-oxoazepan-2-yl)prop-2-enoate

ethenyl 3-(7-oxoazepan-2-yl)prop-2-enoate (PubChem CID 66923749) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is ethenyl 3-(7-oxoazepan-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethenyl 3-(7-oxoazepan-2-yl)prop-2-enoate
PubChem CID66923749
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Nameethenyl 3-(7-oxoazepan-2-yl)prop-2-enoate
SMILESC=COC(=O)C=CC1CCCCC(=O)N1
InChIInChI=1S/C11H15NO3/c1-2-15-11(14)8-7-9-5-3-4-6-10(13)12-9/h2,7-9H,1,3-6H2,(H,12,13)
InChIKeyJAJDKCVRRWXCEC-UHFFFAOYSA-N
XLogP1.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl 3-(7-oxoazepan-2-yl)prop-2-enoate?
The IUPAC name of ethenyl 3-(7-oxoazepan-2-yl)prop-2-enoate (CID 66923749) is ethenyl 3-(7-oxoazepan-2-yl)prop-2-enoate.
What is the SMILES notation for ethenyl 3-(7-oxoazepan-2-yl)prop-2-enoate?
The canonical SMILES for ethenyl 3-(7-oxoazepan-2-yl)prop-2-enoate is C=COC(=O)C=CC1CCCCC(=O)N1.
What is the InChIKey of ethenyl 3-(7-oxoazepan-2-yl)prop-2-enoate?
The InChIKey is JAJDKCVRRWXCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-2-15-11(14)8-7-9-5-3-4-6-10(13)12-9/h2,7-9H,1,3-6H2,(H,12,13).
What are the key properties of ethenyl 3-(7-oxoazepan-2-yl)prop-2-enoate?
ethenyl 3-(7-oxoazepan-2-yl)prop-2-enoate has a molecular weight of 209.24 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 3-(7-oxoazepan-2-yl)prop-2-enoate is sourced from PubChem (CID 66923749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).