(1R,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid

C11H12O6 — CID 5287432

IUPAC(1R,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)CCC(=O)C1=CC=C[C@@H](O)[C@@H]1C(=O)O
InChIInChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/t8-,10-/m1/s1
InChIKeyQJYRAJSESKVEAE-PSASIEDQSA-N
MW240.21 g/mol
LogP-0.02
Rot. Bonds5

About (1R,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid

(1R,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 5287432) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is (1R,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID5287432
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Name(1R,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)CCC(=O)C1=CC=C[C@@H](O)[C@@H]1C(=O)O
InChIInChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/t8-,10-/m1/s1
InChIKeyQJYRAJSESKVEAE-PSASIEDQSA-N
XLogP-0.02
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of (1R,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid (CID 5287432) is (1R,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for (1R,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for (1R,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid is O=C(O)CCC(=O)C1=CC=C[C@@H](O)[C@@H]1C(=O)O.
What is the InChIKey of (1R,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is QJYRAJSESKVEAE-PSASIEDQSA-N. The full InChI is InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/t8-,10-/m1/s1.
What are the key properties of (1R,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
(1R,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 240.21 g/mol, XLogP of -0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 5287432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).