2,3-bis(hydroxymethyl)-5-methyl-6-propan-2-ylbenzene-1,4-diol

C12H18O4 — CID 59142069

IUPAC2,3-bis(hydroxymethyl)-5-methyl-6-propan-2-ylbenzene-1,4-diol
SMILESCc1c(O)c(CO)c(CO)c(O)c1C(C)C
InChIInChI=1S/C12H18O4/c1-6(2)10-7(3)11(15)8(4-13)9(5-14)12(10)16/h6,13-16H,4-5H2,1-3H3
InChIKeySWMBLIKTBIVPQT-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.51
Rot. Bonds3

About 2,3-bis(hydroxymethyl)-5-methyl-6-propan-2-ylbenzene-1,4-diol

2,3-bis(hydroxymethyl)-5-methyl-6-propan-2-ylbenzene-1,4-diol (PubChem CID 59142069) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2,3-bis(hydroxymethyl)-5-methyl-6-propan-2-ylbenzene-1,4-diol.

Molecular Properties

Compound Name2,3-bis(hydroxymethyl)-5-methyl-6-propan-2-ylbenzene-1,4-diol
PubChem CID59142069
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2,3-bis(hydroxymethyl)-5-methyl-6-propan-2-ylbenzene-1,4-diol
SMILESCc1c(O)c(CO)c(CO)c(O)c1C(C)C
InChIInChI=1S/C12H18O4/c1-6(2)10-7(3)11(15)8(4-13)9(5-14)12(10)16/h6,13-16H,4-5H2,1-3H3
InChIKeySWMBLIKTBIVPQT-UHFFFAOYSA-N
XLogP1.51
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

Trimethylhydroquinone
CID 12785
Pentamethylphenol
CID 17783
Phytylplastoquinol
CID 71768102
Durohydroquinone
CID 136346
(S)-(+)-Sydonol
CID 25112062
3,5-Dimethyl-2,6-bis(1-methylethyl)phenol
CID 198411
Plastoquinol-9
CID 6440941
2,3-Dimethyl-6-phytylhydroquinone
CID 23724602
Plastoquinol-1
CID 24892729
Violaceoid A
CID 71767321
Violaceoid C
CID 71767322
8,19-Dihydroxyserrulat-14-Ene
CID 23642601

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(hydroxymethyl)-5-methyl-6-propan-2-ylbenzene-1,4-diol?
The IUPAC name of 2,3-bis(hydroxymethyl)-5-methyl-6-propan-2-ylbenzene-1,4-diol (CID 59142069) is 2,3-bis(hydroxymethyl)-5-methyl-6-propan-2-ylbenzene-1,4-diol.
What is the SMILES notation for 2,3-bis(hydroxymethyl)-5-methyl-6-propan-2-ylbenzene-1,4-diol?
The canonical SMILES for 2,3-bis(hydroxymethyl)-5-methyl-6-propan-2-ylbenzene-1,4-diol is Cc1c(O)c(CO)c(CO)c(O)c1C(C)C.
What is the InChIKey of 2,3-bis(hydroxymethyl)-5-methyl-6-propan-2-ylbenzene-1,4-diol?
The InChIKey is SWMBLIKTBIVPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-6(2)10-7(3)11(15)8(4-13)9(5-14)12(10)16/h6,13-16H,4-5H2,1-3H3.
What are the key properties of 2,3-bis(hydroxymethyl)-5-methyl-6-propan-2-ylbenzene-1,4-diol?
2,3-bis(hydroxymethyl)-5-methyl-6-propan-2-ylbenzene-1,4-diol has a molecular weight of 226.27 g/mol, XLogP of 1.51, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(hydroxymethyl)-5-methyl-6-propan-2-ylbenzene-1,4-diol is sourced from PubChem (CID 59142069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).