4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxylic acid

C18H22O7 — CID 154926393

IUPAC4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxylic acid
SMILESCC(C)Oc1ccc(C2C(C(=O)O)C(=O)CC(C)(O)C2C(=O)O)cc1
InChIInChI=1S/C18H22O7/c1-9(2)25-11-6-4-10(5-7-11)13-14(16(20)21)12(19)8-18(3,24)15(13)17(22)23/h4-7,9,13-15,24H,8H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyGGJFUTGOBCHHLJ-UHFFFAOYSA-N
MW350.37 g/mol
LogP1.68
Rot. Bonds5

About 4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxylic acid

4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxylic acid (PubChem CID 154926393) has the molecular formula C18H22O7 and a molecular weight of 350.37 g/mol. Its IUPAC name is 4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxylic acid
PubChem CID154926393
Molecular FormulaC18H22O7
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Name4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxylic acid
SMILESCC(C)Oc1ccc(C2C(C(=O)O)C(=O)CC(C)(O)C2C(=O)O)cc1
InChIInChI=1S/C18H22O7/c1-9(2)25-11-6-4-10(5-7-11)13-14(16(20)21)12(19)8-18(3,24)15(13)17(22)23/h4-7,9,13-15,24H,8H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyGGJFUTGOBCHHLJ-UHFFFAOYSA-N
XLogP1.68
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxylic acid?
The IUPAC name of 4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxylic acid (CID 154926393) is 4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxylic acid.
What is the SMILES notation for 4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxylic acid?
The canonical SMILES for 4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxylic acid is CC(C)Oc1ccc(C2C(C(=O)O)C(=O)CC(C)(O)C2C(=O)O)cc1.
What is the InChIKey of 4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxylic acid?
The InChIKey is GGJFUTGOBCHHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O7/c1-9(2)25-11-6-4-10(5-7-11)13-14(16(20)21)12(19)8-18(3,24)15(13)17(22)23/h4-7,9,13-15,24H,8H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxylic acid?
4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxylic acid has a molecular weight of 350.37 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxylic acid is sourced from PubChem (CID 154926393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).