2-hydroxy-1-phenanthren-1-ylpropane-1,2,3-tricarboxylic acid

C20H16O7 — CID 175909990

IUPAC2-hydroxy-1-phenanthren-1-ylpropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(C(=O)O)C(C(=O)O)c1cccc2c1ccc1ccccc12
InChIInChI=1S/C20H16O7/c21-16(22)10-20(27,19(25)26)17(18(23)24)15-7-3-6-13-12-5-2-1-4-11(12)8-9-14(13)15/h1-9,17,27H,10H2,(H,21,22)(H,23,24)(H,25,26)
InChIKeyAOPMMENVDLAEIZ-UHFFFAOYSA-N
MW368.34 g/mol
LogP2.45
Rot. Bonds6

About 2-hydroxy-1-phenanthren-1-ylpropane-1,2,3-tricarboxylic acid

2-hydroxy-1-phenanthren-1-ylpropane-1,2,3-tricarboxylic acid (PubChem CID 175909990) has the molecular formula C20H16O7 and a molecular weight of 368.34 g/mol. Its IUPAC name is 2-hydroxy-1-phenanthren-1-ylpropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-hydroxy-1-phenanthren-1-ylpropane-1,2,3-tricarboxylic acid
PubChem CID175909990
Molecular FormulaC20H16O7
Molecular Weight368.34 g/mol
Exact Mass368.09
IUPAC Name2-hydroxy-1-phenanthren-1-ylpropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(C(=O)O)C(C(=O)O)c1cccc2c1ccc1ccccc12
InChIInChI=1S/C20H16O7/c21-16(22)10-20(27,19(25)26)17(18(23)24)15-7-3-6-13-12-5-2-1-4-11(12)8-9-14(13)15/h1-9,17,27H,10H2,(H,21,22)(H,23,24)(H,25,26)
InChIKeyAOPMMENVDLAEIZ-UHFFFAOYSA-N
XLogP2.45
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-phenanthren-1-ylpropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-hydroxy-1-phenanthren-1-ylpropane-1,2,3-tricarboxylic acid (CID 175909990) is 2-hydroxy-1-phenanthren-1-ylpropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-hydroxy-1-phenanthren-1-ylpropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-hydroxy-1-phenanthren-1-ylpropane-1,2,3-tricarboxylic acid is O=C(O)CC(O)(C(=O)O)C(C(=O)O)c1cccc2c1ccc1ccccc12.
What is the InChIKey of 2-hydroxy-1-phenanthren-1-ylpropane-1,2,3-tricarboxylic acid?
The InChIKey is AOPMMENVDLAEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O7/c21-16(22)10-20(27,19(25)26)17(18(23)24)15-7-3-6-13-12-5-2-1-4-11(12)8-9-14(13)15/h1-9,17,27H,10H2,(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 2-hydroxy-1-phenanthren-1-ylpropane-1,2,3-tricarboxylic acid?
2-hydroxy-1-phenanthren-1-ylpropane-1,2,3-tricarboxylic acid has a molecular weight of 368.34 g/mol, XLogP of 2.45, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-phenanthren-1-ylpropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 175909990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).