(5-ethyl-2-hydroxy-3,4-dimethylphenyl) hydrogen carbonate

C11H14O4 — CID 87874915

IUPAC(5-ethyl-2-hydroxy-3,4-dimethylphenyl) hydrogen carbonate
SMILESCCc1cc(OC(=O)O)c(O)c(C)c1C
InChIInChI=1S/C11H14O4/c1-4-8-5-9(15-11(13)14)10(12)7(3)6(8)2/h5,12H,4H2,1-3H3,(H,13,14)
InChIKeyYEOSUKIHPVVTJI-UHFFFAOYSA-N
MW210.23 g/mol
LogP2.63
Rot. Bonds2

About (5-ethyl-2-hydroxy-3,4-dimethylphenyl) hydrogen carbonate

(5-ethyl-2-hydroxy-3,4-dimethylphenyl) hydrogen carbonate (PubChem CID 87874915) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is (5-ethyl-2-hydroxy-3,4-dimethylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(5-ethyl-2-hydroxy-3,4-dimethylphenyl) hydrogen carbonate
PubChem CID87874915
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name(5-ethyl-2-hydroxy-3,4-dimethylphenyl) hydrogen carbonate
SMILESCCc1cc(OC(=O)O)c(O)c(C)c1C
InChIInChI=1S/C11H14O4/c1-4-8-5-9(15-11(13)14)10(12)7(3)6(8)2/h5,12H,4H2,1-3H3,(H,13,14)
InChIKeyYEOSUKIHPVVTJI-UHFFFAOYSA-N
XLogP2.63
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 52.63
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 (5-ethyl-2-hydroxy-3,4-dimethylphenyl) hydrogen carbonate?
The IUPAC name of (5-ethyl-2-hydroxy-3,4-dimethylphenyl) hydrogen carbonate (CID 87874915) is (5-ethyl-2-hydroxy-3,4-dimethylphenyl) hydrogen carbonate.
What is the SMILES notation for (5-ethyl-2-hydroxy-3,4-dimethylphenyl) hydrogen carbonate?
The canonical SMILES for (5-ethyl-2-hydroxy-3,4-dimethylphenyl) hydrogen carbonate is CCc1cc(OC(=O)O)c(O)c(C)c1C.
What is the InChIKey of (5-ethyl-2-hydroxy-3,4-dimethylphenyl) hydrogen carbonate?
The InChIKey is YEOSUKIHPVVTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-4-8-5-9(15-11(13)14)10(12)7(3)6(8)2/h5,12H,4H2,1-3H3,(H,13,14).
What are the key properties of (5-ethyl-2-hydroxy-3,4-dimethylphenyl) hydrogen carbonate?
(5-ethyl-2-hydroxy-3,4-dimethylphenyl) hydrogen carbonate has a molecular weight of 210.23 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-2-hydroxy-3,4-dimethylphenyl) hydrogen carbonate is sourced from PubChem (CID 87874915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).