formyl chloride;3-hydroxy-4-(trimethylazaniumyl)butanoate;toluene

C15H24ClNO4 — CID 174781417

IUPACformyl chloride;3-hydroxy-4-(trimethylazaniumyl)butanoate;toluene
SMILESC[N+](C)(C)CC(O)CC(=O)[O-].Cc1ccccc1.O=CCl
InChIInChI=1S/C7H15NO3.C7H8.CHClO/c1-8(2,3)5-6(9)4-7(10)11;1-7-5-3-2-4-6-7;2-1-3/h6,9H,4-5H2,1-3H3;2-6H,1H3;1H
InChIKeySIAJVSWBXHFFBA-UHFFFAOYSA-N
MW317.81 g/mol
LogP0.60
Rot. Bonds4

About formyl chloride;3-hydroxy-4-(trimethylazaniumyl)butanoate;toluene

formyl chloride;3-hydroxy-4-(trimethylazaniumyl)butanoate;toluene (PubChem CID 174781417) has the molecular formula C15H24ClNO4 and a molecular weight of 317.81 g/mol. Its IUPAC name is formyl chloride;3-hydroxy-4-(trimethylazaniumyl)butanoate;toluene.

Molecular Properties

Compound Nameformyl chloride;3-hydroxy-4-(trimethylazaniumyl)butanoate;toluene
PubChem CID174781417
Molecular FormulaC15H24ClNO4
Molecular Weight317.81 g/mol
Exact Mass317.14
IUPAC Nameformyl chloride;3-hydroxy-4-(trimethylazaniumyl)butanoate;toluene
SMILESC[N+](C)(C)CC(O)CC(=O)[O-].Cc1ccccc1.O=CCl
InChIInChI=1S/C7H15NO3.C7H8.CHClO/c1-8(2,3)5-6(9)4-7(10)11;1-7-5-3-2-4-6-7;2-1-3/h6,9H,4-5H2,1-3H3;2-6H,1H3;1H
InChIKeySIAJVSWBXHFFBA-UHFFFAOYSA-N
XLogP0.60
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.81
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methylbutanoate;toluene
CID 19842073
2-acetyloxybenzoic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 66976703
3-hydroxy-4-(trimethylazaniumyl)butanoate;3-methylpentanedioic acid
CID 174950972
3-hydroxy-4-(trimethylazaniumyl)butanoate;naphthalene-1,5-disulfonic acid
CID 175064592
2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 70363077
dipotassium;(2S)-2-aminobutanedioate;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 131716200
potassium;hydrogen carbonate;toluene
CID 174871430
(3-carboxy-2-hydroxypropyl)-trimethylazanium;4-hydroxy-4-oxobut-2-enoate
CID 75110711
3-formyloxy-4-(trimethylazaniumyl)butanoate
CID 78161207
2-acetamido-3-hydroxybutanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 155352070
2-aminopentanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 174390447
1,2-dihydroxypropane-1,2,3-tricarboxylic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 87426117

Frequently Asked Questions

What is the IUPAC name of formyl chloride;3-hydroxy-4-(trimethylazaniumyl)butanoate;toluene?
The IUPAC name of formyl chloride;3-hydroxy-4-(trimethylazaniumyl)butanoate;toluene (CID 174781417) is formyl chloride;3-hydroxy-4-(trimethylazaniumyl)butanoate;toluene.
What is the SMILES notation for formyl chloride;3-hydroxy-4-(trimethylazaniumyl)butanoate;toluene?
The canonical SMILES for formyl chloride;3-hydroxy-4-(trimethylazaniumyl)butanoate;toluene is C[N+](C)(C)CC(O)CC(=O)[O-].Cc1ccccc1.O=CCl.
What is the InChIKey of formyl chloride;3-hydroxy-4-(trimethylazaniumyl)butanoate;toluene?
The InChIKey is SIAJVSWBXHFFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3.C7H8.CHClO/c1-8(2,3)5-6(9)4-7(10)11;1-7-5-3-2-4-6-7;2-1-3/h6,9H,4-5H2,1-3H3;2-6H,1H3;1H.
What are the key properties of formyl chloride;3-hydroxy-4-(trimethylazaniumyl)butanoate;toluene?
formyl chloride;3-hydroxy-4-(trimethylazaniumyl)butanoate;toluene has a molecular weight of 317.81 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formyl chloride;3-hydroxy-4-(trimethylazaniumyl)butanoate;toluene is sourced from PubChem (CID 174781417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).