5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid

C8H10O3 — CID 22903156

IUPAC5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1(O)C=CC=C(C(=O)O)C1
InChIInChI=1S/C8H10O3/c1-8(11)4-2-3-6(5-8)7(9)10/h2-4,11H,5H2,1H3,(H,9,10)
InChIKeyWOLRFHAXUIOYDU-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.71
Rot. Bonds1

About 5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid

5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 22903156) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID22903156
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1(O)C=CC=C(C(=O)O)C1
InChIInChI=1S/C8H10O3/c1-8(11)4-2-3-6(5-8)7(9)10/h2-4,11H,5H2,1H3,(H,9,10)
InChIKeyWOLRFHAXUIOYDU-UHFFFAOYSA-N
XLogP0.71
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid (CID 22903156) is 5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid is CC1(O)C=CC=C(C(=O)O)C1.
What is the InChIKey of 5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is WOLRFHAXUIOYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-8(11)4-2-3-6(5-8)7(9)10/h2-4,11H,5H2,1H3,(H,9,10).
What are the key properties of 5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 154.16 g/mol, XLogP of 0.71, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 22903156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).