[2-(carboxymethyl)-5-oxohept-3-enyl]-trimethylazanium

C12H22NO3+ — CID 91072559

IUPAC[2-(carboxymethyl)-5-oxohept-3-enyl]-trimethylazanium
SMILESCCC(=O)C=CC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C12H21NO3/c1-5-11(14)7-6-10(8-12(15)16)9-13(2,3)4/h6-7,10H,5,8-9H2,1-4H3/p+1
InChIKeyJKERELPPMBDDNJ-UHFFFAOYSA-O
MW228.31 g/mol
LogP1.32
Rot. Bonds7

About [2-(carboxymethyl)-5-oxohept-3-enyl]-trimethylazanium

[2-(carboxymethyl)-5-oxohept-3-enyl]-trimethylazanium (PubChem CID 91072559) has the molecular formula C12H22NO3+ and a molecular weight of 228.31 g/mol. Its IUPAC name is [2-(carboxymethyl)-5-oxohept-3-enyl]-trimethylazanium.

Molecular Properties

Compound Name[2-(carboxymethyl)-5-oxohept-3-enyl]-trimethylazanium
PubChem CID91072559
Molecular FormulaC12H22NO3+
Molecular Weight228.31 g/mol
Exact Mass228.16
IUPAC Name[2-(carboxymethyl)-5-oxohept-3-enyl]-trimethylazanium
SMILESCCC(=O)C=CC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C12H21NO3/c1-5-11(14)7-6-10(8-12(15)16)9-13(2,3)4/h6-7,10H,5,8-9H2,1-4H3/p+1
InChIKeyJKERELPPMBDDNJ-UHFFFAOYSA-O
XLogP1.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(carboxymethyl)-5-oxohept-3-enyl]-trimethylazanium?
The IUPAC name of [2-(carboxymethyl)-5-oxohept-3-enyl]-trimethylazanium (CID 91072559) is [2-(carboxymethyl)-5-oxohept-3-enyl]-trimethylazanium.
What is the SMILES notation for [2-(carboxymethyl)-5-oxohept-3-enyl]-trimethylazanium?
The canonical SMILES for [2-(carboxymethyl)-5-oxohept-3-enyl]-trimethylazanium is CCC(=O)C=CC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [2-(carboxymethyl)-5-oxohept-3-enyl]-trimethylazanium?
The InChIKey is JKERELPPMBDDNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H21NO3/c1-5-11(14)7-6-10(8-12(15)16)9-13(2,3)4/h6-7,10H,5,8-9H2,1-4H3/p+1.
What are the key properties of [2-(carboxymethyl)-5-oxohept-3-enyl]-trimethylazanium?
[2-(carboxymethyl)-5-oxohept-3-enyl]-trimethylazanium has a molecular weight of 228.31 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carboxymethyl)-5-oxohept-3-enyl]-trimethylazanium is sourced from PubChem (CID 91072559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).