3,6-ditert-butyl-4-(methoxymethyl)benzene-1,2-diol

C16H26O3 — CID 2864582

IUPAC3,6-ditert-butyl-4-(methoxymethyl)benzene-1,2-diol
SMILESCOCc1cc(C(C)(C)C)c(O)c(O)c1C(C)(C)C
InChIInChI=1S/C16H26O3/c1-15(2,3)11-8-10(9-19-7)12(16(4,5)6)14(18)13(11)17/h8,17-18H,9H2,1-7H3
InChIKeyTYHVUEJVFMFXBK-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.84
Rot. Bonds2

About 3,6-ditert-butyl-4-(methoxymethyl)benzene-1,2-diol

3,6-ditert-butyl-4-(methoxymethyl)benzene-1,2-diol (PubChem CID 2864582) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 3,6-ditert-butyl-4-(methoxymethyl)benzene-1,2-diol.

Molecular Properties

Compound Name3,6-ditert-butyl-4-(methoxymethyl)benzene-1,2-diol
PubChem CID2864582
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name3,6-ditert-butyl-4-(methoxymethyl)benzene-1,2-diol
SMILESCOCc1cc(C(C)(C)C)c(O)c(O)c1C(C)(C)C
InChIInChI=1S/C16H26O3/c1-15(2,3)11-8-10(9-19-7)12(16(4,5)6)14(18)13(11)17/h8,17-18H,9H2,1-7H3
InChIKeyTYHVUEJVFMFXBK-UHFFFAOYSA-N
XLogP3.84
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-4-(methoxymethyl)benzene-1,2-diol?
The IUPAC name of 3,6-ditert-butyl-4-(methoxymethyl)benzene-1,2-diol (CID 2864582) is 3,6-ditert-butyl-4-(methoxymethyl)benzene-1,2-diol.
What is the SMILES notation for 3,6-ditert-butyl-4-(methoxymethyl)benzene-1,2-diol?
The canonical SMILES for 3,6-ditert-butyl-4-(methoxymethyl)benzene-1,2-diol is COCc1cc(C(C)(C)C)c(O)c(O)c1C(C)(C)C.
What is the InChIKey of 3,6-ditert-butyl-4-(methoxymethyl)benzene-1,2-diol?
The InChIKey is TYHVUEJVFMFXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-15(2,3)11-8-10(9-19-7)12(16(4,5)6)14(18)13(11)17/h8,17-18H,9H2,1-7H3.
What are the key properties of 3,6-ditert-butyl-4-(methoxymethyl)benzene-1,2-diol?
3,6-ditert-butyl-4-(methoxymethyl)benzene-1,2-diol has a molecular weight of 266.38 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-4-(methoxymethyl)benzene-1,2-diol is sourced from PubChem (CID 2864582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).