2-[3-(1,2,3-tricarboxypropan-2-yloxy)propoxy]propane-1,2,3-tricarboxylic acid

C15H20O14 — CID 58640862

IUPAC2-[3-(1,2,3-tricarboxypropan-2-yloxy)propoxy]propane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(CC(=O)O)(OCCCOC(CC(=O)O)(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C15H20O14/c16-8(17)4-14(12(24)25,5-9(18)19)28-2-1-3-29-15(13(26)27,6-10(20)21)7-11(22)23/h1-7H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)
InChIKeyDJGZPFHCCLNBHK-UHFFFAOYSA-N
MW424.31 g/mol
LogP-1.04
Rot. Bonds16

About 2-[3-(1,2,3-tricarboxypropan-2-yloxy)propoxy]propane-1,2,3-tricarboxylic acid

2-[3-(1,2,3-tricarboxypropan-2-yloxy)propoxy]propane-1,2,3-tricarboxylic acid (PubChem CID 58640862) has the molecular formula C15H20O14 and a molecular weight of 424.31 g/mol. Its IUPAC name is 2-[3-(1,2,3-tricarboxypropan-2-yloxy)propoxy]propane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-[3-(1,2,3-tricarboxypropan-2-yloxy)propoxy]propane-1,2,3-tricarboxylic acid
PubChem CID58640862
Molecular FormulaC15H20O14
Molecular Weight424.31 g/mol
Exact Mass424.09
IUPAC Name2-[3-(1,2,3-tricarboxypropan-2-yloxy)propoxy]propane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(CC(=O)O)(OCCCOC(CC(=O)O)(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C15H20O14/c16-8(17)4-14(12(24)25,5-9(18)19)28-2-1-3-29-15(13(26)27,6-10(20)21)7-11(22)23/h1-7H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)
InChIKeyDJGZPFHCCLNBHK-UHFFFAOYSA-N
XLogP-1.04
TPSA242.26 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.31
LogP ≤ 5-1.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethoxy)propane-1,2,3-tricarboxylic acid
CID 57221790
2-(hydroxymethoxy)propane-1,2,3-tricarboxylic acid
CID 88843175
2-docos-21-enoxypropane-1,2,3-tricarboxylic acid
CID 101478703
2-(14-methylpentadecoxy)propane-1,2,3-tricarboxylic acid
CID 175054838
2-butoxypropane-1,2,3-tricarboxylic acid;4-(4-hydroxybutoxy)butan-1-ol
CID 87567102
2-hexoxy-2-octylbutanedioic acid
CID 54422145
sodium;2-chlorooxypropane-1,2,3-tricarboxylic acid;hydride
CID 173100482
2-(cyanomethoxy)propane-1,2,3-tricarboxylic acid
CID 175228620
2-[2-(2-methylbutan-2-yloxy)-2-oxoethyl]-2-propoxybutanedioic acid
CID 141161538
magnesium;hydride;2-hydroperoxypropane-1,2,3-tricarboxylic acid
CID 173025437
2-(3-methoxypropoxy)-2-propylpentanoic acid
CID 114993502
2-butoxy-2-propylpentanoic acid
CID 114989192

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,2,3-tricarboxypropan-2-yloxy)propoxy]propane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-[3-(1,2,3-tricarboxypropan-2-yloxy)propoxy]propane-1,2,3-tricarboxylic acid (CID 58640862) is 2-[3-(1,2,3-tricarboxypropan-2-yloxy)propoxy]propane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-[3-(1,2,3-tricarboxypropan-2-yloxy)propoxy]propane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-[3-(1,2,3-tricarboxypropan-2-yloxy)propoxy]propane-1,2,3-tricarboxylic acid is O=C(O)CC(CC(=O)O)(OCCCOC(CC(=O)O)(CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[3-(1,2,3-tricarboxypropan-2-yloxy)propoxy]propane-1,2,3-tricarboxylic acid?
The InChIKey is DJGZPFHCCLNBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O14/c16-8(17)4-14(12(24)25,5-9(18)19)28-2-1-3-29-15(13(26)27,6-10(20)21)7-11(22)23/h1-7H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 2-[3-(1,2,3-tricarboxypropan-2-yloxy)propoxy]propane-1,2,3-tricarboxylic acid?
2-[3-(1,2,3-tricarboxypropan-2-yloxy)propoxy]propane-1,2,3-tricarboxylic acid has a molecular weight of 424.31 g/mol, XLogP of -1.04, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,2,3-tricarboxypropan-2-yloxy)propoxy]propane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 58640862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).