2-carboxypent-4-en-2-yl-ethyl-dimethylazanium

C10H20NO2+ — CID 87400089

IUPAC2-carboxypent-4-en-2-yl-ethyl-dimethylazanium
SMILESC=CCC(C)(C(=O)O)[N+](C)(C)CC
InChIInChI=1S/C10H19NO2/c1-6-8-10(3,9(12)13)11(4,5)7-2/h6H,1,7-8H2,2-5H3/p+1
InChIKeyULYMIEPCJIKDGA-UHFFFAOYSA-O
MW186.27 g/mol
LogP1.50
Rot. Bonds5

About 2-carboxypent-4-en-2-yl-ethyl-dimethylazanium

2-carboxypent-4-en-2-yl-ethyl-dimethylazanium (PubChem CID 87400089) has the molecular formula C10H20NO2+ and a molecular weight of 186.27 g/mol. Its IUPAC name is 2-carboxypent-4-en-2-yl-ethyl-dimethylazanium.

Molecular Properties

Compound Name2-carboxypent-4-en-2-yl-ethyl-dimethylazanium
PubChem CID87400089
Molecular FormulaC10H20NO2+
Molecular Weight186.27 g/mol
Exact Mass186.15
IUPAC Name2-carboxypent-4-en-2-yl-ethyl-dimethylazanium
SMILESC=CCC(C)(C(=O)O)[N+](C)(C)CC
InChIInChI=1S/C10H19NO2/c1-6-8-10(3,9(12)13)11(4,5)7-2/h6H,1,7-8H2,2-5H3/p+1
InChIKeyULYMIEPCJIKDGA-UHFFFAOYSA-O
XLogP1.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.27
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethyl-dimethyl-(4-methylhepta-1,6-dien-4-yl)azanium
CID 139860318
2-carboxytetradecan-2-yl-ethyl-dimethylazanium
CID 22564543
(1-amino-1-carboxybut-3-enyl)-trimethylazanium
CID 87196062
dimethyl-bis(prop-2-enyl)azanium;2,2-dimethylpropanoic acid
CID 87375261
but-3-ene-1,1,1-tricarboxylic acid
CID 59237686
2-methyl-2-(tribromomethyl)pent-4-enoic acid
CID 118234821
4-carboxynon-1-en-4-yl(trimethyl)azanium
CID 87843000
(2R)-2-amino-2-(2-methylsulfanylethyl)pent-4-enoic acid
CID 134989261
(2R)-2-amino-2-propylpent-4-enoic acid
CID 102284688
(2R)-2-acetyl-2-hydroxypent-4-enoic acid
CID 172853927
(5E)-4,4,6-trimethylocta-1,5-diene
CID 173435548
(7-amino-4-carboxyhept-1-en-4-yl)-trimethylazanium
CID 87126494

Frequently Asked Questions

What is the IUPAC name of 2-carboxypent-4-en-2-yl-ethyl-dimethylazanium?
The IUPAC name of 2-carboxypent-4-en-2-yl-ethyl-dimethylazanium (CID 87400089) is 2-carboxypent-4-en-2-yl-ethyl-dimethylazanium.
What is the SMILES notation for 2-carboxypent-4-en-2-yl-ethyl-dimethylazanium?
The canonical SMILES for 2-carboxypent-4-en-2-yl-ethyl-dimethylazanium is C=CCC(C)(C(=O)O)[N+](C)(C)CC.
What is the InChIKey of 2-carboxypent-4-en-2-yl-ethyl-dimethylazanium?
The InChIKey is ULYMIEPCJIKDGA-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H19NO2/c1-6-8-10(3,9(12)13)11(4,5)7-2/h6H,1,7-8H2,2-5H3/p+1.
What are the key properties of 2-carboxypent-4-en-2-yl-ethyl-dimethylazanium?
2-carboxypent-4-en-2-yl-ethyl-dimethylazanium has a molecular weight of 186.27 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxypent-4-en-2-yl-ethyl-dimethylazanium is sourced from PubChem (CID 87400089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).