dodecyl(trimethyl)azanium;4-hydroxy-4-oxobut-2-enoate

C19H37NO4 — CID 173303617

IUPACdodecyl(trimethyl)azanium;4-hydroxy-4-oxobut-2-enoate
SMILESCCCCCCCCCCCC[N+](C)(C)C.O=C([O-])C=CC(=O)O
InChIInChI=1S/C15H34N.C4H4O4/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;5-3(6)1-2-4(7)8/h5-15H2,1-4H3;1-2H,(H,5,6)(H,7,8)/q+1;/p-1
InChIKeyRDYVCFSOPWKXPA-UHFFFAOYSA-M
MW343.51 g/mol
LogP2.99
Rot. Bonds13

About dodecyl(trimethyl)azanium;4-hydroxy-4-oxobut-2-enoate

dodecyl(trimethyl)azanium;4-hydroxy-4-oxobut-2-enoate (PubChem CID 173303617) has the molecular formula C19H37NO4 and a molecular weight of 343.51 g/mol. Its IUPAC name is dodecyl(trimethyl)azanium;4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namedodecyl(trimethyl)azanium;4-hydroxy-4-oxobut-2-enoate
PubChem CID173303617
Molecular FormulaC19H37NO4
Molecular Weight343.51 g/mol
Exact Mass343.27
IUPAC Namedodecyl(trimethyl)azanium;4-hydroxy-4-oxobut-2-enoate
SMILESCCCCCCCCCCCC[N+](C)(C)C.O=C([O-])C=CC(=O)O
InChIInChI=1S/C15H34N.C4H4O4/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;5-3(6)1-2-4(7)8/h5-15H2,1-4H3;1-2H,(H,5,6)(H,7,8)/q+1;/p-1
InChIKeyRDYVCFSOPWKXPA-UHFFFAOYSA-M
XLogP2.99
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze dodecyl(trimethyl)azanium;4-hydroxy-4-oxobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(hexadecyl(trimethyl)azanium);carbonate
CID 15617077
bis(trimethyl(tetradecyl)azanium);carbonate
CID 118467100
trimethyl(undecyl)azanium acetate
CID 174998472
ethyl(trimethyl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate
CID 87749446
(Z)-4-hydroxy-4-oxobut-2-enoate;tributyl(ethyl)azanium
CID 87749569
but-2-enedioic acid;undecane
CID 157202832
hexanoate;trimethyl(nonyl)azanium
CID 139992279
potassium;(E)-but-2-enedioate;tetrabutylazanium
CID 87375823
perchloric acid;trimethyl(octadecyl)azanium
CID 87344309
trimethyl(nonyl)azanium formate
CID 87856984
azane;dodecyl(trimethyl)azanium;methyl carbonate;methyl hydrogen carbonate
CID 174575964
azane;methyl carbonate;methyl hydrogen carbonate;trimethyl(octadecyl)azanium
CID 174575977

Frequently Asked Questions

What is the IUPAC name of dodecyl(trimethyl)azanium;4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of dodecyl(trimethyl)azanium;4-hydroxy-4-oxobut-2-enoate (CID 173303617) is dodecyl(trimethyl)azanium;4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for dodecyl(trimethyl)azanium;4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for dodecyl(trimethyl)azanium;4-hydroxy-4-oxobut-2-enoate is CCCCCCCCCCCC[N+](C)(C)C.O=C([O-])C=CC(=O)O.
What is the InChIKey of dodecyl(trimethyl)azanium;4-hydroxy-4-oxobut-2-enoate?
The InChIKey is RDYVCFSOPWKXPA-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H34N.C4H4O4/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;5-3(6)1-2-4(7)8/h5-15H2,1-4H3;1-2H,(H,5,6)(H,7,8)/q+1;/p-1.
What are the key properties of dodecyl(trimethyl)azanium;4-hydroxy-4-oxobut-2-enoate?
dodecyl(trimethyl)azanium;4-hydroxy-4-oxobut-2-enoate has a molecular weight of 343.51 g/mol, XLogP of 2.99, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl(trimethyl)azanium;4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 173303617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).