[2-hydroxy-4,5-di(propan-2-yl)phenyl] hydrogen carbonate

C13H18O4 — CID 69499068

IUPAC[2-hydroxy-4,5-di(propan-2-yl)phenyl] hydrogen carbonate
SMILESCC(C)c1cc(O)c(OC(=O)O)cc1C(C)C
InChIInChI=1S/C13H18O4/c1-7(2)9-5-11(14)12(17-13(15)16)6-10(9)8(3)4/h5-8,14H,1-4H3,(H,15,16)
InChIKeyQZFMOQBXLCHLFT-UHFFFAOYSA-N
MW238.28 g/mol
LogP3.70
Rot. Bonds3

About [2-hydroxy-4,5-di(propan-2-yl)phenyl] hydrogen carbonate

[2-hydroxy-4,5-di(propan-2-yl)phenyl] hydrogen carbonate (PubChem CID 69499068) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is [2-hydroxy-4,5-di(propan-2-yl)phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-hydroxy-4,5-di(propan-2-yl)phenyl] hydrogen carbonate
PubChem CID69499068
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name[2-hydroxy-4,5-di(propan-2-yl)phenyl] hydrogen carbonate
SMILESCC(C)c1cc(O)c(OC(=O)O)cc1C(C)C
InChIInChI=1S/C13H18O4/c1-7(2)9-5-11(14)12(17-13(15)16)6-10(9)8(3)4/h5-8,14H,1-4H3,(H,15,16)
InChIKeyQZFMOQBXLCHLFT-UHFFFAOYSA-N
XLogP3.70
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 53.70
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-4,5-di(propan-2-yl)phenyl] hydrogen carbonate?
The IUPAC name of [2-hydroxy-4,5-di(propan-2-yl)phenyl] hydrogen carbonate (CID 69499068) is [2-hydroxy-4,5-di(propan-2-yl)phenyl] hydrogen carbonate.
What is the SMILES notation for [2-hydroxy-4,5-di(propan-2-yl)phenyl] hydrogen carbonate?
The canonical SMILES for [2-hydroxy-4,5-di(propan-2-yl)phenyl] hydrogen carbonate is CC(C)c1cc(O)c(OC(=O)O)cc1C(C)C.
What is the InChIKey of [2-hydroxy-4,5-di(propan-2-yl)phenyl] hydrogen carbonate?
The InChIKey is QZFMOQBXLCHLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-7(2)9-5-11(14)12(17-13(15)16)6-10(9)8(3)4/h5-8,14H,1-4H3,(H,15,16).
What are the key properties of [2-hydroxy-4,5-di(propan-2-yl)phenyl] hydrogen carbonate?
[2-hydroxy-4,5-di(propan-2-yl)phenyl] hydrogen carbonate has a molecular weight of 238.28 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-4,5-di(propan-2-yl)phenyl] hydrogen carbonate is sourced from PubChem (CID 69499068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).