4-tert-butyl-2,4-bis(hydroxymethyl)cyclohexa-1,5-dien-1-ol

C12H20O3 — CID 139433033

IUPAC4-tert-butyl-2,4-bis(hydroxymethyl)cyclohexa-1,5-dien-1-ol
SMILESCC(C)(C)C1(CO)C=CC(O)=C(CO)C1
InChIInChI=1S/C12H20O3/c1-11(2,3)12(8-14)5-4-10(15)9(6-12)7-13/h4-5,13-15H,6-8H2,1-3H3
InChIKeyNYRYUVSHRDPCLI-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.78
Rot. Bonds2

About 4-tert-butyl-2,4-bis(hydroxymethyl)cyclohexa-1,5-dien-1-ol

4-tert-butyl-2,4-bis(hydroxymethyl)cyclohexa-1,5-dien-1-ol (PubChem CID 139433033) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 4-tert-butyl-2,4-bis(hydroxymethyl)cyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name4-tert-butyl-2,4-bis(hydroxymethyl)cyclohexa-1,5-dien-1-ol
PubChem CID139433033
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name4-tert-butyl-2,4-bis(hydroxymethyl)cyclohexa-1,5-dien-1-ol
SMILESCC(C)(C)C1(CO)C=CC(O)=C(CO)C1
InChIInChI=1S/C12H20O3/c1-11(2,3)12(8-14)5-4-10(15)9(6-12)7-13/h4-5,13-15H,6-8H2,1-3H3
InChIKeyNYRYUVSHRDPCLI-UHFFFAOYSA-N
XLogP1.78
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 ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol
CID 118721178
(1S,4E)-4-(2-hydroxyethylidene)-6,6-dimethylcyclohex-2-en-1-ol
CID 21631034
(1R,4Z)-4-(2-hydroxyethylidene)-6,6-dimethylcyclohex-2-en-1-ol
CID 162932892
(1R,4E)-4-(2-hydroxyethylidene)-6,6-dimethylcyclohex-2-en-1-ol
CID 162932893
(1S,4Z)-4-(2-hydroxyethylidene)-6,6-dimethylcyclohex-2-en-1-ol
CID 21631035
2,4-Dimethylol-4-methylphenol
CID 129712886
2-Cyclohexen-1-ol, 4-(2-hydroxyethylidene)-6,6-dimethyl-, (E)-(+)-
CID 21603643
2,4-Bis(hydroxymethyl)-4,6-dimethylcyclohexa-1,5-dien-1-ol
CID 147446602
4-Tert-butyl-2,6-bis(hydroxymethyl)cyclohexa-1,5-dien-1-ol
CID 174342922
2-(4-Methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)ethanol
CID 121223424
4'-S-hydroxy-alpha-ionylideneethanol
CID 129320428
1'-Hydroxy-alpha-ionylideneethanol
CID 129320497

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,4-bis(hydroxymethyl)cyclohexa-1,5-dien-1-ol?
The IUPAC name of 4-tert-butyl-2,4-bis(hydroxymethyl)cyclohexa-1,5-dien-1-ol (CID 139433033) is 4-tert-butyl-2,4-bis(hydroxymethyl)cyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 4-tert-butyl-2,4-bis(hydroxymethyl)cyclohexa-1,5-dien-1-ol?
The canonical SMILES for 4-tert-butyl-2,4-bis(hydroxymethyl)cyclohexa-1,5-dien-1-ol is CC(C)(C)C1(CO)C=CC(O)=C(CO)C1.
What is the InChIKey of 4-tert-butyl-2,4-bis(hydroxymethyl)cyclohexa-1,5-dien-1-ol?
The InChIKey is NYRYUVSHRDPCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-11(2,3)12(8-14)5-4-10(15)9(6-12)7-13/h4-5,13-15H,6-8H2,1-3H3.
What are the key properties of 4-tert-butyl-2,4-bis(hydroxymethyl)cyclohexa-1,5-dien-1-ol?
4-tert-butyl-2,4-bis(hydroxymethyl)cyclohexa-1,5-dien-1-ol has a molecular weight of 212.29 g/mol, XLogP of 1.78, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,4-bis(hydroxymethyl)cyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 139433033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).