3-carboxy-3,5-dihydroxy-5-oxopentanoate;tetrapropylazanium

C18H35NO7 — CID 172711758

IUPAC3-carboxy-3,5-dihydroxy-5-oxopentanoate;tetrapropylazanium
SMILESCCC[N+](CCC)(CCC)CCC.O=C([O-])CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H28N.C6H8O7/c1-5-9-13(10-6-2,11-7-3)12-8-4;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-12H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/q+1;/p-1
InChIKeyFINDUOSRWKVAPJ-UHFFFAOYSA-M
MW377.48 g/mol
LogP0.86
Rot. Bonds13

About 3-carboxy-3,5-dihydroxy-5-oxopentanoate;tetrapropylazanium

3-carboxy-3,5-dihydroxy-5-oxopentanoate;tetrapropylazanium (PubChem CID 172711758) has the molecular formula C18H35NO7 and a molecular weight of 377.48 g/mol. Its IUPAC name is 3-carboxy-3,5-dihydroxy-5-oxopentanoate;tetrapropylazanium.

Molecular Properties

Compound Name3-carboxy-3,5-dihydroxy-5-oxopentanoate;tetrapropylazanium
PubChem CID172711758
Molecular FormulaC18H35NO7
Molecular Weight377.48 g/mol
Exact Mass377.24
IUPAC Name3-carboxy-3,5-dihydroxy-5-oxopentanoate;tetrapropylazanium
SMILESCCC[N+](CCC)(CCC)CCC.O=C([O-])CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H28N.C6H8O7/c1-5-9-13(10-6-2,11-7-3)12-8-4;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-12H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/q+1;/p-1
InChIKeyFINDUOSRWKVAPJ-UHFFFAOYSA-M
XLogP0.86
TPSA134.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diazanium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;methanolate
CID 176896152
diazanium;3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158907064
calcium;3-carboxy-3-hydroxypentanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 161442924
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 23689315
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;decanoic acid
CID 162001356
sodium;acetic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate
CID 173271021
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
CID 173301811
potassium;carbonic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate
CID 158416399
3,4-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]butanoate
CID 141284408
disodium;boric acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate;chloride
CID 159592438
3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;titanium(4+)
CID 158572347
trizinc;bis(2-hydroxypropane-1,2,3-tricarboxylate);tris(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 173326194

Frequently Asked Questions

What is the IUPAC name of 3-carboxy-3,5-dihydroxy-5-oxopentanoate;tetrapropylazanium?
The IUPAC name of 3-carboxy-3,5-dihydroxy-5-oxopentanoate;tetrapropylazanium (CID 172711758) is 3-carboxy-3,5-dihydroxy-5-oxopentanoate;tetrapropylazanium.
What is the SMILES notation for 3-carboxy-3,5-dihydroxy-5-oxopentanoate;tetrapropylazanium?
The canonical SMILES for 3-carboxy-3,5-dihydroxy-5-oxopentanoate;tetrapropylazanium is CCC[N+](CCC)(CCC)CCC.O=C([O-])CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 3-carboxy-3,5-dihydroxy-5-oxopentanoate;tetrapropylazanium?
The InChIKey is FINDUOSRWKVAPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H28N.C6H8O7/c1-5-9-13(10-6-2,11-7-3)12-8-4;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-12H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/q+1;/p-1.
What are the key properties of 3-carboxy-3,5-dihydroxy-5-oxopentanoate;tetrapropylazanium?
3-carboxy-3,5-dihydroxy-5-oxopentanoate;tetrapropylazanium has a molecular weight of 377.48 g/mol, XLogP of 0.86, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-3,5-dihydroxy-5-oxopentanoate;tetrapropylazanium is sourced from PubChem (CID 172711758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).