3-hydroxy-7-methoxy-4,7-dioxo-3-[(trimethylazaniumyl)methyl]heptanoate;hydrochloride

C12H22ClNO6 — CID 157226542

IUPAC3-hydroxy-7-methoxy-4,7-dioxo-3-[(trimethylazaniumyl)methyl]heptanoate;hydrochloride
SMILESCOC(=O)CCC(=O)C(O)(CC(=O)[O-])C[N+](C)(C)C.Cl
InChIInChI=1S/C12H21NO6.ClH/c1-13(2,3)8-12(18,7-10(15)16)9(14)5-6-11(17)19-4;/h18H,5-8H2,1-4H3;1H
InChIKeyXKLWZZHMRWCFNF-UHFFFAOYSA-N
MW311.76 g/mol
LogP-1.49
Rot. Bonds8

About 3-hydroxy-7-methoxy-4,7-dioxo-3-[(trimethylazaniumyl)methyl]heptanoate;hydrochloride

3-hydroxy-7-methoxy-4,7-dioxo-3-[(trimethylazaniumyl)methyl]heptanoate;hydrochloride (PubChem CID 157226542) has the molecular formula C12H22ClNO6 and a molecular weight of 311.76 g/mol. Its IUPAC name is 3-hydroxy-7-methoxy-4,7-dioxo-3-[(trimethylazaniumyl)methyl]heptanoate;hydrochloride.

Molecular Properties

Compound Name3-hydroxy-7-methoxy-4,7-dioxo-3-[(trimethylazaniumyl)methyl]heptanoate;hydrochloride
PubChem CID157226542
Molecular FormulaC12H22ClNO6
Molecular Weight311.76 g/mol
Exact Mass311.11
IUPAC Name3-hydroxy-7-methoxy-4,7-dioxo-3-[(trimethylazaniumyl)methyl]heptanoate;hydrochloride
SMILESCOC(=O)CCC(=O)C(O)(CC(=O)[O-])C[N+](C)(C)C.Cl
InChIInChI=1S/C12H21NO6.ClH/c1-13(2,3)8-12(18,7-10(15)16)9(14)5-6-11(17)19-4;/h18H,5-8H2,1-4H3;1H
InChIKeyXKLWZZHMRWCFNF-UHFFFAOYSA-N
XLogP-1.49
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 5-1.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

lithium (3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanedioate
CID 172857087
3,4-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]butanoate
CID 141284408
3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonatriacontanoate
CID 139894715
3,11-dihydroxy-4,11-dioxo-3-[(trimethylazaniumyl)methyl]undecanoate
CID 151391469
3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
CID 159794166
6-cyclopentyl-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]hexanoate chloride
CID 131715700
4-methoxy-4-oxobutanoate
CID 6930703
but-2-enedioic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
CID 158171319
3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate;2,2,2-trifluoroethylazanide
CID 131713488
3-carboxy-3-hydroxypentanedioate;strontium-87(2+)
CID 172866726
calcium;sodium;3-carboxy-3-hydroxypentanedioate;chloride;hydrochloride
CID 172823091
(3S)-3-hydroxy-4,4-dimethyl-3-[(trimethylazaniumyl)methyl]pentanoate
CID 162451259

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-7-methoxy-4,7-dioxo-3-[(trimethylazaniumyl)methyl]heptanoate;hydrochloride?
The IUPAC name of 3-hydroxy-7-methoxy-4,7-dioxo-3-[(trimethylazaniumyl)methyl]heptanoate;hydrochloride (CID 157226542) is 3-hydroxy-7-methoxy-4,7-dioxo-3-[(trimethylazaniumyl)methyl]heptanoate;hydrochloride.
What is the SMILES notation for 3-hydroxy-7-methoxy-4,7-dioxo-3-[(trimethylazaniumyl)methyl]heptanoate;hydrochloride?
The canonical SMILES for 3-hydroxy-7-methoxy-4,7-dioxo-3-[(trimethylazaniumyl)methyl]heptanoate;hydrochloride is COC(=O)CCC(=O)C(O)(CC(=O)[O-])C[N+](C)(C)C.Cl.
What is the InChIKey of 3-hydroxy-7-methoxy-4,7-dioxo-3-[(trimethylazaniumyl)methyl]heptanoate;hydrochloride?
The InChIKey is XKLWZZHMRWCFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6.ClH/c1-13(2,3)8-12(18,7-10(15)16)9(14)5-6-11(17)19-4;/h18H,5-8H2,1-4H3;1H.
What are the key properties of 3-hydroxy-7-methoxy-4,7-dioxo-3-[(trimethylazaniumyl)methyl]heptanoate;hydrochloride?
3-hydroxy-7-methoxy-4,7-dioxo-3-[(trimethylazaniumyl)methyl]heptanoate;hydrochloride has a molecular weight of 311.76 g/mol, XLogP of -1.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-7-methoxy-4,7-dioxo-3-[(trimethylazaniumyl)methyl]heptanoate;hydrochloride is sourced from PubChem (CID 157226542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).