9-aminononyl 2-methylprop-2-enoate

C13H25NO2 — CID 20727702

IUPAC9-aminononyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCN
InChIInChI=1S/C13H25NO2/c1-12(2)13(15)16-11-9-7-5-3-4-6-8-10-14/h1,3-11,14H2,2H3
InChIKeyILGHDXBOASARSO-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.80
Rot. Bonds10

About 9-aminononyl 2-methylprop-2-enoate

9-aminononyl 2-methylprop-2-enoate (PubChem CID 20727702) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 9-aminononyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name9-aminononyl 2-methylprop-2-enoate
PubChem CID20727702
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name9-aminononyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCN
InChIInChI=1S/C13H25NO2/c1-12(2)13(15)16-11-9-7-5-3-4-6-8-10-14/h1,3-11,14H2,2H3
InChIKeyILGHDXBOASARSO-UHFFFAOYSA-N
XLogP2.80
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.80
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 9-aminononyl 2-methylprop-2-enoate?
The IUPAC name of 9-aminononyl 2-methylprop-2-enoate (CID 20727702) is 9-aminononyl 2-methylprop-2-enoate.
What is the SMILES notation for 9-aminononyl 2-methylprop-2-enoate?
The canonical SMILES for 9-aminononyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCCN.
What is the InChIKey of 9-aminononyl 2-methylprop-2-enoate?
The InChIKey is ILGHDXBOASARSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-12(2)13(15)16-11-9-7-5-3-4-6-8-10-14/h1,3-11,14H2,2H3.
What are the key properties of 9-aminononyl 2-methylprop-2-enoate?
9-aminononyl 2-methylprop-2-enoate has a molecular weight of 227.35 g/mol, XLogP of 2.80, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-aminononyl 2-methylprop-2-enoate is sourced from PubChem (CID 20727702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).