sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;decanoic acid

C16H27NaO9 — CID 162001356

IUPACsodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;decanoic acid
SMILESCCCCCCCCCC(=O)O.O=C([O-])CC(O)(CC(=O)O)C(=O)O.[Na+]
InChIInChI=1S/C10H20O2.C6H8O7.Na/c1-2-3-4-5-6-7-8-9-10(11)12;7-3(8)1-6(13,5(11)12)2-4(9)10;/h2-9H2,1H3,(H,11,12);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;;+1/p-1
InChIKeyRTWRTFCIJVFTMW-UHFFFAOYSA-M
MW386.37 g/mol
LogP-2.37
Rot. Bonds13

About sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;decanoic acid

sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;decanoic acid (PubChem CID 162001356) has the molecular formula C16H27NaO9 and a molecular weight of 386.37 g/mol. Its IUPAC name is sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;decanoic acid.

Molecular Properties

Compound Namesodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;decanoic acid
PubChem CID162001356
Molecular FormulaC16H27NaO9
Molecular Weight386.37 g/mol
Exact Mass386.16
IUPAC Namesodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;decanoic acid
SMILESCCCCCCCCCC(=O)O.O=C([O-])CC(O)(CC(=O)O)C(=O)O.[Na+]
InChIInChI=1S/C10H20O2.C6H8O7.Na/c1-2-3-4-5-6-7-8-9-10(11)12;7-3(8)1-6(13,5(11)12)2-4(9)10;/h2-9H2,1H3,(H,11,12);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;;+1/p-1
InChIKeyRTWRTFCIJVFTMW-UHFFFAOYSA-M
XLogP-2.37
TPSA172.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 5-2.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxypropane-1,2,3-tricarboxylic acid;octanoic acid
CID 161458349
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 23689315
sodium;acetic acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate
CID 173271021
sodium;octadecanoic acid;acetate
CID 174431188
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
CID 173301811
3-carboxy-3,5-dihydroxy-5-oxopentanoate;tetrapropylazanium
CID 172711758
disodium;decanoic acid;bis(octanoate)
CID 158676910
sodium;docosanoic acid;octadecanoate
CID 174660155
sodium;hexadecanoate;hexadecanoic acid
CID 159365282
diazanium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;methanolate
CID 176896152
sodium;decanoic acid;dodecanoate
CID 159389890
diazanium;3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158907064

Frequently Asked Questions

What is the IUPAC name of sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;decanoic acid?
The IUPAC name of sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;decanoic acid (CID 162001356) is sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;decanoic acid.
What is the SMILES notation for sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;decanoic acid?
The canonical SMILES for sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;decanoic acid is CCCCCCCCCC(=O)O.O=C([O-])CC(O)(CC(=O)O)C(=O)O.[Na+].
What is the InChIKey of sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;decanoic acid?
The InChIKey is RTWRTFCIJVFTMW-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20O2.C6H8O7.Na/c1-2-3-4-5-6-7-8-9-10(11)12;7-3(8)1-6(13,5(11)12)2-4(9)10;/h2-9H2,1H3,(H,11,12);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;;+1/p-1.
What are the key properties of sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;decanoic acid?
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;decanoic acid has a molecular weight of 386.37 g/mol, XLogP of -2.37, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;decanoic acid is sourced from PubChem (CID 162001356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).