amino 12-oxododecanoate

C12H23NO3 — CID 57157171

IUPACamino 12-oxododecanoate
SMILESNOC(=O)CCCCCCCCCCC=O
InChIInChI=1S/C12H23NO3/c13-16-12(15)10-8-6-4-2-1-3-5-7-9-11-14/h11H,1-10,13H2
InChIKeyNTLHNECYLMWGCW-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.50
Rot. Bonds11

About amino 12-oxododecanoate

amino 12-oxododecanoate (PubChem CID 57157171) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is amino 12-oxododecanoate.

Molecular Properties

Compound Nameamino 12-oxododecanoate
PubChem CID57157171
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nameamino 12-oxododecanoate
SMILESNOC(=O)CCCCCCCCCCC=O
InChIInChI=1S/C12H23NO3/c13-16-12(15)10-8-6-4-2-1-3-5-7-9-11-14/h11H,1-10,13H2
InChIKeyNTLHNECYLMWGCW-UHFFFAOYSA-N
XLogP2.50
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino 12-oxododecanoate?
The IUPAC name of amino 12-oxododecanoate (CID 57157171) is amino 12-oxododecanoate.
What is the SMILES notation for amino 12-oxododecanoate?
The canonical SMILES for amino 12-oxododecanoate is NOC(=O)CCCCCCCCCCC=O.
What is the InChIKey of amino 12-oxododecanoate?
The InChIKey is NTLHNECYLMWGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c13-16-12(15)10-8-6-4-2-1-3-5-7-9-11-14/h11H,1-10,13H2.
What are the key properties of amino 12-oxododecanoate?
amino 12-oxododecanoate has a molecular weight of 229.32 g/mol, XLogP of 2.50, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino 12-oxododecanoate is sourced from PubChem (CID 57157171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).