2-amino-2-ethoxycarbonyl-5-oxonon-8-enoic acid

C12H19NO5 — CID 141145457

IUPAC2-amino-2-ethoxycarbonyl-5-oxonon-8-enoic acid
SMILESC=CCCC(=O)CCC(N)(C(=O)O)C(=O)OCC
InChIInChI=1S/C12H19NO5/c1-3-5-6-9(14)7-8-12(13,10(15)16)11(17)18-4-2/h3H,1,4-8,13H2,2H3,(H,15,16)
InChIKeyLNHOXYWJLLFLHE-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.65
Rot. Bonds9

About 2-amino-2-ethoxycarbonyl-5-oxonon-8-enoic acid

2-amino-2-ethoxycarbonyl-5-oxonon-8-enoic acid (PubChem CID 141145457) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-amino-2-ethoxycarbonyl-5-oxonon-8-enoic acid.

Molecular Properties

Compound Name2-amino-2-ethoxycarbonyl-5-oxonon-8-enoic acid
PubChem CID141145457
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name2-amino-2-ethoxycarbonyl-5-oxonon-8-enoic acid
SMILESC=CCCC(=O)CCC(N)(C(=O)O)C(=O)OCC
InChIInChI=1S/C12H19NO5/c1-3-5-6-9(14)7-8-12(13,10(15)16)11(17)18-4-2/h3H,1,4-8,13H2,2H3,(H,15,16)
InChIKeyLNHOXYWJLLFLHE-UHFFFAOYSA-N
XLogP0.65
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-amino-2-but-3-enylpropanedioate
CID 62705267
ethyl 2,2-dimethylhex-5-enoate
CID 14906730
ethyl pent-4-enoate;dihydrochloride
CID 175912482
diethyl 2-but-3-enyl-2-propan-2-ylpropanedioate
CID 113360268
diethyl (2R)-2-acetyl-2-aminopentanedioate
CID 139979489
4,4-bis(ethoxycarbonyl)hept-6-enoic acid
CID 10635887
2-ethoxycarbonyl-2-(4-methylphenyl)hex-5-enoic acid
CID 103974719
diethyl 2-amino-2-[(E)-but-2-enyl]propanedioate
CID 62705264
ethyl 2-amino-2-methylpent-4-enoate
CID 10103394
ethyl 2-methylidenehex-5-enoate
CID 10855685
diethyl 2-but-3-enyl-2-(2-methylpropyl)propanedioate
CID 113360252
ethyl 2-ethenyl-2-methylnon-8-enoate
CID 107007961

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-ethoxycarbonyl-5-oxonon-8-enoic acid?
The IUPAC name of 2-amino-2-ethoxycarbonyl-5-oxonon-8-enoic acid (CID 141145457) is 2-amino-2-ethoxycarbonyl-5-oxonon-8-enoic acid.
What is the SMILES notation for 2-amino-2-ethoxycarbonyl-5-oxonon-8-enoic acid?
The canonical SMILES for 2-amino-2-ethoxycarbonyl-5-oxonon-8-enoic acid is C=CCCC(=O)CCC(N)(C(=O)O)C(=O)OCC.
What is the InChIKey of 2-amino-2-ethoxycarbonyl-5-oxonon-8-enoic acid?
The InChIKey is LNHOXYWJLLFLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-3-5-6-9(14)7-8-12(13,10(15)16)11(17)18-4-2/h3H,1,4-8,13H2,2H3,(H,15,16).
What are the key properties of 2-amino-2-ethoxycarbonyl-5-oxonon-8-enoic acid?
2-amino-2-ethoxycarbonyl-5-oxonon-8-enoic acid has a molecular weight of 257.29 g/mol, XLogP of 0.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-ethoxycarbonyl-5-oxonon-8-enoic acid is sourced from PubChem (CID 141145457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).