6-hydroxy-3,5,5-trimethylcyclohexa-1,3-diene-1-carboxylic acid

C10H14O3 — CID 66873486

IUPAC6-hydroxy-3,5,5-trimethylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1=CC(C)(C)C(O)C(C(=O)O)=C1
InChIInChI=1S/C10H14O3/c1-6-4-7(9(12)13)8(11)10(2,3)5-6/h4-5,8,11H,1-3H3,(H,12,13)
InChIKeyBQUPCTKUSNLLMP-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.34
Rot. Bonds1

About 6-hydroxy-3,5,5-trimethylcyclohexa-1,3-diene-1-carboxylic acid

6-hydroxy-3,5,5-trimethylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 66873486) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 6-hydroxy-3,5,5-trimethylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-3,5,5-trimethylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID66873486
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name6-hydroxy-3,5,5-trimethylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1=CC(C)(C)C(O)C(C(=O)O)=C1
InChIInChI=1S/C10H14O3/c1-6-4-7(9(12)13)8(11)10(2,3)5-6/h4-5,8,11H,1-3H3,(H,12,13)
InChIKeyBQUPCTKUSNLLMP-UHFFFAOYSA-N
XLogP1.34
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3,5,5-trimethylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 6-hydroxy-3,5,5-trimethylcyclohexa-1,3-diene-1-carboxylic acid (CID 66873486) is 6-hydroxy-3,5,5-trimethylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 6-hydroxy-3,5,5-trimethylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 6-hydroxy-3,5,5-trimethylcyclohexa-1,3-diene-1-carboxylic acid is CC1=CC(C)(C)C(O)C(C(=O)O)=C1.
What is the InChIKey of 6-hydroxy-3,5,5-trimethylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is BQUPCTKUSNLLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-4-7(9(12)13)8(11)10(2,3)5-6/h4-5,8,11H,1-3H3,(H,12,13).
What are the key properties of 6-hydroxy-3,5,5-trimethylcyclohexa-1,3-diene-1-carboxylic acid?
6-hydroxy-3,5,5-trimethylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 182.22 g/mol, XLogP of 1.34, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3,5,5-trimethylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 66873486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).