4-tert-butyl-2,6-bis(hydroxymethyl)cyclohexa-2,4-dien-1-ol

C12H20O3 — CID 163452959

IUPAC4-tert-butyl-2,6-bis(hydroxymethyl)cyclohexa-2,4-dien-1-ol
SMILESCC(C)(C)C1=CC(CO)C(O)C(CO)=C1
InChIInChI=1S/C12H20O3/c1-12(2,3)10-4-8(6-13)11(15)9(5-10)7-14/h4-5,8,11,13-15H,6-7H2,1-3H3
InChIKeyBIBKGGNYJIABKP-UHFFFAOYSA-N
MW212.29 g/mol
LogP0.86
Rot. Bonds2

About 4-tert-butyl-2,6-bis(hydroxymethyl)cyclohexa-2,4-dien-1-ol

4-tert-butyl-2,6-bis(hydroxymethyl)cyclohexa-2,4-dien-1-ol (PubChem CID 163452959) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 4-tert-butyl-2,6-bis(hydroxymethyl)cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name4-tert-butyl-2,6-bis(hydroxymethyl)cyclohexa-2,4-dien-1-ol
PubChem CID163452959
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name4-tert-butyl-2,6-bis(hydroxymethyl)cyclohexa-2,4-dien-1-ol
SMILESCC(C)(C)C1=CC(CO)C(O)C(CO)=C1
InChIInChI=1S/C12H20O3/c1-12(2,3)10-4-8(6-13)11(15)9(5-10)7-14/h4-5,8,11,13-15H,6-7H2,1-3H3
InChIKeyBIBKGGNYJIABKP-UHFFFAOYSA-N
XLogP0.86
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,6-bis(hydroxymethyl)cyclohexa-2,4-dien-1-ol?
The IUPAC name of 4-tert-butyl-2,6-bis(hydroxymethyl)cyclohexa-2,4-dien-1-ol (CID 163452959) is 4-tert-butyl-2,6-bis(hydroxymethyl)cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 4-tert-butyl-2,6-bis(hydroxymethyl)cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 4-tert-butyl-2,6-bis(hydroxymethyl)cyclohexa-2,4-dien-1-ol is CC(C)(C)C1=CC(CO)C(O)C(CO)=C1.
What is the InChIKey of 4-tert-butyl-2,6-bis(hydroxymethyl)cyclohexa-2,4-dien-1-ol?
The InChIKey is BIBKGGNYJIABKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-12(2,3)10-4-8(6-13)11(15)9(5-10)7-14/h4-5,8,11,13-15H,6-7H2,1-3H3.
What are the key properties of 4-tert-butyl-2,6-bis(hydroxymethyl)cyclohexa-2,4-dien-1-ol?
4-tert-butyl-2,6-bis(hydroxymethyl)cyclohexa-2,4-dien-1-ol has a molecular weight of 212.29 g/mol, XLogP of 0.86, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,6-bis(hydroxymethyl)cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 163452959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).