(3-ethyl-2-hydroxy-4-methylphenyl) hydrogen carbonate

C10H12O4 — CID 69349284

IUPAC(3-ethyl-2-hydroxy-4-methylphenyl) hydrogen carbonate
SMILESCCc1c(C)ccc(OC(=O)O)c1O
InChIInChI=1S/C10H12O4/c1-3-7-6(2)4-5-8(9(7)11)14-10(12)13/h4-5,11H,3H2,1-2H3,(H,12,13)
InChIKeyOYTKJEZWLFIVGX-UHFFFAOYSA-N
MW196.20 g/mol
LogP2.32
Rot. Bonds2

About (3-ethyl-2-hydroxy-4-methylphenyl) hydrogen carbonate

(3-ethyl-2-hydroxy-4-methylphenyl) hydrogen carbonate (PubChem CID 69349284) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (3-ethyl-2-hydroxy-4-methylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(3-ethyl-2-hydroxy-4-methylphenyl) hydrogen carbonate
PubChem CID69349284
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(3-ethyl-2-hydroxy-4-methylphenyl) hydrogen carbonate
SMILESCCc1c(C)ccc(OC(=O)O)c1O
InChIInChI=1S/C10H12O4/c1-3-7-6(2)4-5-8(9(7)11)14-10(12)13/h4-5,11H,3H2,1-2H3,(H,12,13)
InChIKeyOYTKJEZWLFIVGX-UHFFFAOYSA-N
XLogP2.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 52.32
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 (3-ethyl-2-hydroxy-4-methylphenyl) hydrogen carbonate?
The IUPAC name of (3-ethyl-2-hydroxy-4-methylphenyl) hydrogen carbonate (CID 69349284) is (3-ethyl-2-hydroxy-4-methylphenyl) hydrogen carbonate.
What is the SMILES notation for (3-ethyl-2-hydroxy-4-methylphenyl) hydrogen carbonate?
The canonical SMILES for (3-ethyl-2-hydroxy-4-methylphenyl) hydrogen carbonate is CCc1c(C)ccc(OC(=O)O)c1O.
What is the InChIKey of (3-ethyl-2-hydroxy-4-methylphenyl) hydrogen carbonate?
The InChIKey is OYTKJEZWLFIVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-3-7-6(2)4-5-8(9(7)11)14-10(12)13/h4-5,11H,3H2,1-2H3,(H,12,13).
What are the key properties of (3-ethyl-2-hydroxy-4-methylphenyl) hydrogen carbonate?
(3-ethyl-2-hydroxy-4-methylphenyl) hydrogen carbonate has a molecular weight of 196.20 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-2-hydroxy-4-methylphenyl) hydrogen carbonate is sourced from PubChem (CID 69349284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).