[(E)-3-carboxyprop-2-enoyl]oxy-trimethylazanium

C7H12NO4+ — CID 174444479

IUPAC[(E)-3-carboxyprop-2-enoyl]oxy-trimethylazanium
SMILESC[N+](C)(C)OC(=O)/C=C/C(=O)O
InChIInChI=1S/C7H11NO4/c1-8(2,3)12-7(11)5-4-6(9)10/h4-5H,1-3H3/p+1/b5-4+
InChIKeyLEZZOZVPCDQPPP-SNAWJCMRSA-O
MW174.18 g/mol
LogP-0.21
Rot. Bonds3

About [(E)-3-carboxyprop-2-enoyl]oxy-trimethylazanium

[(E)-3-carboxyprop-2-enoyl]oxy-trimethylazanium (PubChem CID 174444479) has the molecular formula C7H12NO4+ and a molecular weight of 174.18 g/mol. Its IUPAC name is [(E)-3-carboxyprop-2-enoyl]oxy-trimethylazanium.

Molecular Properties

Compound Name[(E)-3-carboxyprop-2-enoyl]oxy-trimethylazanium
PubChem CID174444479
Molecular FormulaC7H12NO4+
Molecular Weight174.18 g/mol
Exact Mass174.08
IUPAC Name[(E)-3-carboxyprop-2-enoyl]oxy-trimethylazanium
SMILESC[N+](C)(C)OC(=O)/C=C/C(=O)O
InChIInChI=1S/C7H11NO4/c1-8(2,3)12-7(11)5-4-6(9)10/h4-5H,1-3H3/p+1/b5-4+
InChIKeyLEZZOZVPCDQPPP-SNAWJCMRSA-O
XLogP-0.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.18
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
methanol;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 174783551
CID 87309385
CID 87309385
ethene;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 87864745
(Z)-4-acetyloxy-4-oxobut-2-enoic acid;prop-2-enoic acid
CID 157496128
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
(Z)-but-2-enedioic acid;triethyl(methyl)azanium
CID 87389837
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
(Z)-4-dimethylsilyloxy-4-oxobut-2-enoic acid
CID 174869396
(E)-but-2-enedioic acid;iron
CID 5478817
(Z)-but-2-enedioic acid;manganese
CID 87121555
CID 87073039
CID 87073039

Frequently Asked Questions

What is the IUPAC name of [(E)-3-carboxyprop-2-enoyl]oxy-trimethylazanium?
The IUPAC name of [(E)-3-carboxyprop-2-enoyl]oxy-trimethylazanium (CID 174444479) is [(E)-3-carboxyprop-2-enoyl]oxy-trimethylazanium.
What is the SMILES notation for [(E)-3-carboxyprop-2-enoyl]oxy-trimethylazanium?
The canonical SMILES for [(E)-3-carboxyprop-2-enoyl]oxy-trimethylazanium is C[N+](C)(C)OC(=O)/C=C/C(=O)O.
What is the InChIKey of [(E)-3-carboxyprop-2-enoyl]oxy-trimethylazanium?
The InChIKey is LEZZOZVPCDQPPP-SNAWJCMRSA-O. The full InChI is InChI=1S/C7H11NO4/c1-8(2,3)12-7(11)5-4-6(9)10/h4-5H,1-3H3/p+1/b5-4+.
What are the key properties of [(E)-3-carboxyprop-2-enoyl]oxy-trimethylazanium?
[(E)-3-carboxyprop-2-enoyl]oxy-trimethylazanium has a molecular weight of 174.18 g/mol, XLogP of -0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-carboxyprop-2-enoyl]oxy-trimethylazanium is sourced from PubChem (CID 174444479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).