2-hydroxypropane-1,2,3-tricarboxylic acid;octanoic acid

C14H24O9 — CID 161458349

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;octanoic acid
SMILESCCCCCCCC(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H16O2.C6H8O7/c1-2-3-4-5-6-7-8(9)10;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-7H2,1H3,(H,9,10);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyWBLRNYMTDCBNLK-UHFFFAOYSA-N
MW336.34 g/mol
LogP1.18
Rot. Bonds11

About 2-hydroxypropane-1,2,3-tricarboxylic acid;octanoic acid

2-hydroxypropane-1,2,3-tricarboxylic acid;octanoic acid (PubChem CID 161458349) has the molecular formula C14H24O9 and a molecular weight of 336.34 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;octanoic acid.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;octanoic acid
PubChem CID161458349
Molecular FormulaC14H24O9
Molecular Weight336.34 g/mol
Exact Mass336.14
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;octanoic acid
SMILESCCCCCCCC(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H16O2.C6H8O7/c1-2-3-4-5-6-7-8(9)10;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-7H2,1H3,(H,9,10);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyWBLRNYMTDCBNLK-UHFFFAOYSA-N
XLogP1.18
TPSA169.43 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 162001356
tris(2-(2-aminooxy-2-oxoethyl)-2-hydroxybutanedioic acid);octadecanoic acid
CID 173247388
CID 57480267
CID 57480267
2-hydroxypropane-1,2,3-tricarboxylic acid;octane;zinc
CID 175369436
2-hydroxy-2-icosylbutanedioic acid
CID 18762279
dipotassium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;tetracosan-1-ol
CID 175149291
CID 6335315
CID 6335315
CID 6328046
CID 6328046
henicosane;tetracontanoic acid
CID 175935348
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;octanoic acid?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;octanoic acid (CID 161458349) is 2-hydroxypropane-1,2,3-tricarboxylic acid;octanoic acid.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;octanoic acid?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;octanoic acid is CCCCCCCC(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;octanoic acid?
The InChIKey is WBLRNYMTDCBNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.C6H8O7/c1-2-3-4-5-6-7-8(9)10;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-7H2,1H3,(H,9,10);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;octanoic acid?
2-hydroxypropane-1,2,3-tricarboxylic acid;octanoic acid has a molecular weight of 336.34 g/mol, XLogP of 1.18, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;octanoic acid is sourced from PubChem (CID 161458349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).