2-butoxy-3-phenylpropanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid

C19H26O10 — CID 70090155

IUPAC2-butoxy-3-phenylpropanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCCCOC(Cc1ccccc1)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C13H18O3.C6H8O7/c1-2-3-9-16-12(13(14)15)10-11-7-5-4-6-8-11;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-8,12H,2-3,9-10H2,1H3,(H,14,15);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyUZBIKLKVLUSNSP-UHFFFAOYSA-N
MW414.41 g/mol
LogP1.25
Rot. Bonds12

About 2-butoxy-3-phenylpropanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid

2-butoxy-3-phenylpropanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 70090155) has the molecular formula C19H26O10 and a molecular weight of 414.41 g/mol. Its IUPAC name is 2-butoxy-3-phenylpropanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-butoxy-3-phenylpropanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID70090155
Molecular FormulaC19H26O10
Molecular Weight414.41 g/mol
Exact Mass414.15
IUPAC Name2-butoxy-3-phenylpropanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCCCOC(Cc1ccccc1)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C13H18O3.C6H8O7/c1-2-3-9-16-12(13(14)15)10-11-7-5-4-6-8-11;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-8,12H,2-3,9-10H2,1H3,(H,14,15);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyUZBIKLKVLUSNSP-UHFFFAOYSA-N
XLogP1.25
TPSA178.66 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 51.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butoxy-3-phenylpropanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-butoxy-3-phenylpropanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 70090155) is 2-butoxy-3-phenylpropanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-butoxy-3-phenylpropanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-butoxy-3-phenylpropanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid is CCCCOC(Cc1ccccc1)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-butoxy-3-phenylpropanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is UZBIKLKVLUSNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3.C6H8O7/c1-2-3-9-16-12(13(14)15)10-11-7-5-4-6-8-11;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-8,12H,2-3,9-10H2,1H3,(H,14,15);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-butoxy-3-phenylpropanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-butoxy-3-phenylpropanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 414.41 g/mol, XLogP of 1.25, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-3-phenylpropanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 70090155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).