2-hydroxypropane-1,1,1-tricarboxylic acid

C6H8O7 — CID 21225437

IUPAC2-hydroxypropane-1,1,1-tricarboxylic acid
SMILESCC(O)C(C(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C6H8O7/c1-2(7)6(3(8)9,4(10)11)5(12)13/h2,7H,1H3,(H,8,9)(H,10,11)(H,12,13)
InChIKeyRDUAXDDQRLRHQZ-UHFFFAOYSA-N
MW192.12 g/mol
LogP-1.39
Rot. Bonds4

About 2-hydroxypropane-1,1,1-tricarboxylic acid

2-hydroxypropane-1,1,1-tricarboxylic acid (PubChem CID 21225437) has the molecular formula C6H8O7 and a molecular weight of 192.12 g/mol. Its IUPAC name is 2-hydroxypropane-1,1,1-tricarboxylic acid.

Molecular Properties

Compound Name2-hydroxypropane-1,1,1-tricarboxylic acid
PubChem CID21225437
Molecular FormulaC6H8O7
Molecular Weight192.12 g/mol
Exact Mass192.03
IUPAC Name2-hydroxypropane-1,1,1-tricarboxylic acid
SMILESCC(O)C(C(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C6H8O7/c1-2(7)6(3(8)9,4(10)11)5(12)13/h2,7H,1H3,(H,8,9)(H,10,11)(H,12,13)
InChIKeyRDUAXDDQRLRHQZ-UHFFFAOYSA-N
XLogP-1.39
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.12
LogP ≤ 5-1.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,1,1-tricarboxylic acid?
The IUPAC name of 2-hydroxypropane-1,1,1-tricarboxylic acid (CID 21225437) is 2-hydroxypropane-1,1,1-tricarboxylic acid.
What is the SMILES notation for 2-hydroxypropane-1,1,1-tricarboxylic acid?
The canonical SMILES for 2-hydroxypropane-1,1,1-tricarboxylic acid is CC(O)C(C(=O)O)(C(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,1,1-tricarboxylic acid?
The InChIKey is RDUAXDDQRLRHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7/c1-2(7)6(3(8)9,4(10)11)5(12)13/h2,7H,1H3,(H,8,9)(H,10,11)(H,12,13).
What are the key properties of 2-hydroxypropane-1,1,1-tricarboxylic acid?
2-hydroxypropane-1,1,1-tricarboxylic acid has a molecular weight of 192.12 g/mol, XLogP of -1.39, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,1,1-tricarboxylic acid is sourced from PubChem (CID 21225437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).