(9-amino-9-oxononyl) prop-2-enoate

C12H21NO3 — CID 142713630

IUPAC(9-amino-9-oxononyl) prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCC(N)=O
InChIInChI=1S/C12H21NO3/c1-2-12(15)16-10-8-6-4-3-5-7-9-11(13)14/h2H,1,3-10H2,(H2,13,14)
InChIKeyPJBMYVGHGKOEBB-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.93
Rot. Bonds10

About (9-amino-9-oxononyl) prop-2-enoate

(9-amino-9-oxononyl) prop-2-enoate (PubChem CID 142713630) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (9-amino-9-oxononyl) prop-2-enoate.

Molecular Properties

Compound Name(9-amino-9-oxononyl) prop-2-enoate
PubChem CID142713630
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(9-amino-9-oxononyl) prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCC(N)=O
InChIInChI=1S/C12H21NO3/c1-2-12(15)16-10-8-6-4-3-5-7-9-11(13)14/h2H,1,3-10H2,(H2,13,14)
InChIKeyPJBMYVGHGKOEBB-UHFFFAOYSA-N
XLogP1.93
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.93
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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Related Compounds

9,10-Diacryloxystear amide
CID 129728134
Prop-2-enyl 7-aminoheptanoate
CID 20742533
Prop-2-enyl 6-amino-6-oxohexanoate
CID 56638017
(8-Amino-8-oxooctyl) prop-2-enoate
CID 57088953
(6-Amino-6-oxohexyl) prop-2-enoate
CID 85766886
18-Amino-18-oxo-12-prop-2-enoyloxyoctadecanoic acid
CID 87246163
Methyl 18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoate
CID 87246214
Octadecanamide;prop-2-enyl octadecanoate
CID 87402077
10-Prop-2-enoxydecanamide
CID 88244980
(7-Amino-7-oxoheptan-2-yl) prop-2-enoate
CID 88256733
(7-Amino-6-methyl-7-oxoheptyl) prop-2-enoate
CID 88256738
Prop-2-enyl 12-aminododecanoate
CID 88398134

Frequently Asked Questions

What is the IUPAC name of (9-amino-9-oxononyl) prop-2-enoate?
The IUPAC name of (9-amino-9-oxononyl) prop-2-enoate (CID 142713630) is (9-amino-9-oxononyl) prop-2-enoate.
What is the SMILES notation for (9-amino-9-oxononyl) prop-2-enoate?
The canonical SMILES for (9-amino-9-oxononyl) prop-2-enoate is C=CC(=O)OCCCCCCCCC(N)=O.
What is the InChIKey of (9-amino-9-oxononyl) prop-2-enoate?
The InChIKey is PJBMYVGHGKOEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-2-12(15)16-10-8-6-4-3-5-7-9-11(13)14/h2H,1,3-10H2,(H2,13,14).
What are the key properties of (9-amino-9-oxononyl) prop-2-enoate?
(9-amino-9-oxononyl) prop-2-enoate has a molecular weight of 227.30 g/mol, XLogP of 1.93, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-amino-9-oxononyl) prop-2-enoate is sourced from PubChem (CID 142713630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).