3,11-dihydroxy-4,11-dioxo-3-[(trimethylazaniumyl)methyl]undecanoate

C15H27NO6 — CID 151391469

IUPAC3,11-dihydroxy-4,11-dioxo-3-[(trimethylazaniumyl)methyl]undecanoate
SMILESC[N+](C)(C)CC(O)(CC(=O)[O-])C(=O)CCCCCCC(=O)O
InChIInChI=1S/C15H27NO6/c1-16(2,3)11-15(22,10-14(20)21)12(17)8-6-4-5-7-9-13(18)19/h22H,4-11H2,1-3H3,(H-,18,19,20,21)
InChIKeyOUNNGCTUJNCTSR-UHFFFAOYSA-N
MW317.38 g/mol
LogP-0.44
Rot. Bonds12

About 3,11-dihydroxy-4,11-dioxo-3-[(trimethylazaniumyl)methyl]undecanoate

3,11-dihydroxy-4,11-dioxo-3-[(trimethylazaniumyl)methyl]undecanoate (PubChem CID 151391469) has the molecular formula C15H27NO6 and a molecular weight of 317.38 g/mol. Its IUPAC name is 3,11-dihydroxy-4,11-dioxo-3-[(trimethylazaniumyl)methyl]undecanoate.

Molecular Properties

Compound Name3,11-dihydroxy-4,11-dioxo-3-[(trimethylazaniumyl)methyl]undecanoate
PubChem CID151391469
Molecular FormulaC15H27NO6
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Name3,11-dihydroxy-4,11-dioxo-3-[(trimethylazaniumyl)methyl]undecanoate
SMILESC[N+](C)(C)CC(O)(CC(=O)[O-])C(=O)CCCCCCC(=O)O
InChIInChI=1S/C15H27NO6/c1-16(2,3)11-15(22,10-14(20)21)12(17)8-6-4-5-7-9-13(18)19/h22H,4-11H2,1-3H3,(H-,18,19,20,21)
InChIKeyOUNNGCTUJNCTSR-UHFFFAOYSA-N
XLogP-0.44
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonatriacontanoate
CID 139894715
lithium (3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanedioate
CID 172857087
3,4-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]butanoate
CID 141284408
[2-(carboxymethyl)-2-hydroxy-3-oxoheptadecyl]-trimethylazanium
CID 153367392
[2-(carboxymethyl)-2-hydroxy-3-oxohenicosyl]-trimethylazanium
CID 155797564
3-hydroxy-7-methoxy-4,7-dioxo-3-[(trimethylazaniumyl)methyl]heptanoate;hydrochloride
CID 157226542
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;decanoic acid
CID 162001356
3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
CID 159794166
6-cyclopentyl-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]hexanoate chloride
CID 131715700
but-2-enedioic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
CID 158171319
3-hydroxybutanoic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
CID 175868821
3-carboxy-3-hydroxypentanedioate;strontium-87(2+)
CID 172866726

Frequently Asked Questions

What is the IUPAC name of 3,11-dihydroxy-4,11-dioxo-3-[(trimethylazaniumyl)methyl]undecanoate?
The IUPAC name of 3,11-dihydroxy-4,11-dioxo-3-[(trimethylazaniumyl)methyl]undecanoate (CID 151391469) is 3,11-dihydroxy-4,11-dioxo-3-[(trimethylazaniumyl)methyl]undecanoate.
What is the SMILES notation for 3,11-dihydroxy-4,11-dioxo-3-[(trimethylazaniumyl)methyl]undecanoate?
The canonical SMILES for 3,11-dihydroxy-4,11-dioxo-3-[(trimethylazaniumyl)methyl]undecanoate is C[N+](C)(C)CC(O)(CC(=O)[O-])C(=O)CCCCCCC(=O)O.
What is the InChIKey of 3,11-dihydroxy-4,11-dioxo-3-[(trimethylazaniumyl)methyl]undecanoate?
The InChIKey is OUNNGCTUJNCTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO6/c1-16(2,3)11-15(22,10-14(20)21)12(17)8-6-4-5-7-9-13(18)19/h22H,4-11H2,1-3H3,(H-,18,19,20,21).
What are the key properties of 3,11-dihydroxy-4,11-dioxo-3-[(trimethylazaniumyl)methyl]undecanoate?
3,11-dihydroxy-4,11-dioxo-3-[(trimethylazaniumyl)methyl]undecanoate has a molecular weight of 317.38 g/mol, XLogP of -0.44, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-dihydroxy-4,11-dioxo-3-[(trimethylazaniumyl)methyl]undecanoate is sourced from PubChem (CID 151391469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).