(2-hydroxy-3,4,5,6-tetramethylphenyl) hydrogen carbonate

C11H14O4 — CID 87859849

IUPAC(2-hydroxy-3,4,5,6-tetramethylphenyl) hydrogen carbonate
SMILESCc1c(C)c(C)c(OC(=O)O)c(O)c1C
InChIInChI=1S/C11H14O4/c1-5-6(2)8(4)10(15-11(13)14)9(12)7(5)3/h12H,1-4H3,(H,13,14)
InChIKeyNLLTVFIASALZPW-UHFFFAOYSA-N
MW210.23 g/mol
LogP2.68
Rot. Bonds1

About (2-hydroxy-3,4,5,6-tetramethylphenyl) hydrogen carbonate

(2-hydroxy-3,4,5,6-tetramethylphenyl) hydrogen carbonate (PubChem CID 87859849) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is (2-hydroxy-3,4,5,6-tetramethylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(2-hydroxy-3,4,5,6-tetramethylphenyl) hydrogen carbonate
PubChem CID87859849
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name(2-hydroxy-3,4,5,6-tetramethylphenyl) hydrogen carbonate
SMILESCc1c(C)c(C)c(OC(=O)O)c(O)c1C
InChIInChI=1S/C11H14O4/c1-5-6(2)8(4)10(15-11(13)14)9(12)7(5)3/h12H,1-4H3,(H,13,14)
InChIKeyNLLTVFIASALZPW-UHFFFAOYSA-N
XLogP2.68
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3,4,5,6-tetramethylphenyl) hydrogen carbonate?
The IUPAC name of (2-hydroxy-3,4,5,6-tetramethylphenyl) hydrogen carbonate (CID 87859849) is (2-hydroxy-3,4,5,6-tetramethylphenyl) hydrogen carbonate.
What is the SMILES notation for (2-hydroxy-3,4,5,6-tetramethylphenyl) hydrogen carbonate?
The canonical SMILES for (2-hydroxy-3,4,5,6-tetramethylphenyl) hydrogen carbonate is Cc1c(C)c(C)c(OC(=O)O)c(O)c1C.
What is the InChIKey of (2-hydroxy-3,4,5,6-tetramethylphenyl) hydrogen carbonate?
The InChIKey is NLLTVFIASALZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-5-6(2)8(4)10(15-11(13)14)9(12)7(5)3/h12H,1-4H3,(H,13,14).
What are the key properties of (2-hydroxy-3,4,5,6-tetramethylphenyl) hydrogen carbonate?
(2-hydroxy-3,4,5,6-tetramethylphenyl) hydrogen carbonate has a molecular weight of 210.23 g/mol, XLogP of 2.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3,4,5,6-tetramethylphenyl) hydrogen carbonate is sourced from PubChem (CID 87859849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).