6-tert-butyl-4-ethyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid

C13H20O3 — CID 137331639

IUPAC6-tert-butyl-4-ethyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC1=CC(O)(C(C)(C)C)C(C(=O)O)C=C1
InChIInChI=1S/C13H20O3/c1-5-9-6-7-10(11(14)15)13(16,8-9)12(2,3)4/h6-8,10,16H,5H2,1-4H3,(H,14,15)
InChIKeyVACZOCUJYDCCRD-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.37
Rot. Bonds2

About 6-tert-butyl-4-ethyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid

6-tert-butyl-4-ethyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 137331639) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 6-tert-butyl-4-ethyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-tert-butyl-4-ethyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID137331639
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name6-tert-butyl-4-ethyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC1=CC(O)(C(C)(C)C)C(C(=O)O)C=C1
InChIInChI=1S/C13H20O3/c1-5-9-6-7-10(11(14)15)13(16,8-9)12(2,3)4/h6-8,10,16H,5H2,1-4H3,(H,14,15)
InChIKeyVACZOCUJYDCCRD-UHFFFAOYSA-N
XLogP2.37
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-ethyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-tert-butyl-4-ethyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid (CID 137331639) is 6-tert-butyl-4-ethyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-tert-butyl-4-ethyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-tert-butyl-4-ethyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid is CCC1=CC(O)(C(C)(C)C)C(C(=O)O)C=C1.
What is the InChIKey of 6-tert-butyl-4-ethyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is VACZOCUJYDCCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-5-9-6-7-10(11(14)15)13(16,8-9)12(2,3)4/h6-8,10,16H,5H2,1-4H3,(H,14,15).
What are the key properties of 6-tert-butyl-4-ethyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
6-tert-butyl-4-ethyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 224.30 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-ethyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 137331639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).