2-hydroxybut-2-enoic acid;3-hydroxypropyl(trimethyl)azanium;chloride

C10H22ClNO4 — CID 175280130

IUPAC2-hydroxybut-2-enoic acid;3-hydroxypropyl(trimethyl)azanium;chloride
SMILESCC=C(O)C(=O)O.C[N+](C)(C)CCCO.[Cl-]
InChIInChI=1S/C6H16NO.C4H6O3.ClH/c1-7(2,3)5-4-6-8;1-2-3(5)4(6)7;/h8H,4-6H2,1-3H3;2,5H,1H3,(H,6,7);1H/q+1;;/p-1
InChIKeySGIHTNVJAKIRGQ-UHFFFAOYSA-M
MW255.74 g/mol
LogP-2.39
Rot. Bonds4

About 2-hydroxybut-2-enoic acid;3-hydroxypropyl(trimethyl)azanium;chloride

2-hydroxybut-2-enoic acid;3-hydroxypropyl(trimethyl)azanium;chloride (PubChem CID 175280130) has the molecular formula C10H22ClNO4 and a molecular weight of 255.74 g/mol. Its IUPAC name is 2-hydroxybut-2-enoic acid;3-hydroxypropyl(trimethyl)azanium;chloride.

Molecular Properties

Compound Name2-hydroxybut-2-enoic acid;3-hydroxypropyl(trimethyl)azanium;chloride
PubChem CID175280130
Molecular FormulaC10H22ClNO4
Molecular Weight255.74 g/mol
Exact Mass255.12
IUPAC Name2-hydroxybut-2-enoic acid;3-hydroxypropyl(trimethyl)azanium;chloride
SMILESCC=C(O)C(=O)O.C[N+](C)(C)CCCO.[Cl-]
InChIInChI=1S/C6H16NO.C4H6O3.ClH/c1-7(2,3)5-4-6-8;1-2-3(5)4(6)7;/h8H,4-6H2,1-3H3;2,5H,1H3,(H,6,7);1H/q+1;;/p-1
InChIKeySGIHTNVJAKIRGQ-UHFFFAOYSA-M
XLogP-2.39
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 5-2.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxypropyl(trimethyl)azanium;hydrochloride
CID 88716804
3-hydroxypropyl(trimethyl)azanium formate
CID 19704308
3-(2-hydroxybut-2-enoyloxy)propyl-trimethylazanium bromide
CID 173034903
4-hydroxybutyl(trimethyl)azanium hydroxide
CID 13115255
3-(2-hydroxybut-2-enoylperoxy)propyl-trimethylazanium fluoride
CID 157395192
18-hydroxyoctadecyl(trimethyl)azanium;hydrobromide
CID 163969150
16-hydroxyhexadecyl(trimethyl)azanium bromide
CID 10762327
(2E,4E)-hexa-2,4-dienoic acid;2-hydroxyethyl(trimethyl)azanium;chloride
CID 174876627
boric acid;butane-1,4-diol;2-hydroxyethyl(trimethyl)azanium;chloride
CID 175230989
hexyl(trimethyl)azanium;pentan-1-ol;prop-1-ene
CID 174584647
2-aminopropanoic acid;2-hydroxyethyl(trimethyl)azanium;chloride
CID 175376086
tetrakis(2-hydroxyethyl(trimethyl)azanium);chloride;phosphate
CID 57350182

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybut-2-enoic acid;3-hydroxypropyl(trimethyl)azanium;chloride?
The IUPAC name of 2-hydroxybut-2-enoic acid;3-hydroxypropyl(trimethyl)azanium;chloride (CID 175280130) is 2-hydroxybut-2-enoic acid;3-hydroxypropyl(trimethyl)azanium;chloride.
What is the SMILES notation for 2-hydroxybut-2-enoic acid;3-hydroxypropyl(trimethyl)azanium;chloride?
The canonical SMILES for 2-hydroxybut-2-enoic acid;3-hydroxypropyl(trimethyl)azanium;chloride is CC=C(O)C(=O)O.C[N+](C)(C)CCCO.[Cl-].
What is the InChIKey of 2-hydroxybut-2-enoic acid;3-hydroxypropyl(trimethyl)azanium;chloride?
The InChIKey is SGIHTNVJAKIRGQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H16NO.C4H6O3.ClH/c1-7(2,3)5-4-6-8;1-2-3(5)4(6)7;/h8H,4-6H2,1-3H3;2,5H,1H3,(H,6,7);1H/q+1;;/p-1.
What are the key properties of 2-hydroxybut-2-enoic acid;3-hydroxypropyl(trimethyl)azanium;chloride?
2-hydroxybut-2-enoic acid;3-hydroxypropyl(trimethyl)azanium;chloride has a molecular weight of 255.74 g/mol, XLogP of -2.39, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybut-2-enoic acid;3-hydroxypropyl(trimethyl)azanium;chloride is sourced from PubChem (CID 175280130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).