(4-butyl-3-ethyl-2-hydroxyphenyl) hydrogen carbonate

C13H18O4 — CID 69498884

IUPAC(4-butyl-3-ethyl-2-hydroxyphenyl) hydrogen carbonate
SMILESCCCCc1ccc(OC(=O)O)c(O)c1CC
InChIInChI=1S/C13H18O4/c1-3-5-6-9-7-8-11(17-13(15)16)12(14)10(9)4-2/h7-8,14H,3-6H2,1-2H3,(H,15,16)
InChIKeyHQSUQNBMIHPTQS-UHFFFAOYSA-N
MW238.28 g/mol
LogP3.35
Rot. Bonds5

About (4-butyl-3-ethyl-2-hydroxyphenyl) hydrogen carbonate

(4-butyl-3-ethyl-2-hydroxyphenyl) hydrogen carbonate (PubChem CID 69498884) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (4-butyl-3-ethyl-2-hydroxyphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(4-butyl-3-ethyl-2-hydroxyphenyl) hydrogen carbonate
PubChem CID69498884
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(4-butyl-3-ethyl-2-hydroxyphenyl) hydrogen carbonate
SMILESCCCCc1ccc(OC(=O)O)c(O)c1CC
InChIInChI=1S/C13H18O4/c1-3-5-6-9-7-8-11(17-13(15)16)12(14)10(9)4-2/h7-8,14H,3-6H2,1-2H3,(H,15,16)
InChIKeyHQSUQNBMIHPTQS-UHFFFAOYSA-N
XLogP3.35
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 53.35
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 (4-butyl-3-ethyl-2-hydroxyphenyl) hydrogen carbonate?
The IUPAC name of (4-butyl-3-ethyl-2-hydroxyphenyl) hydrogen carbonate (CID 69498884) is (4-butyl-3-ethyl-2-hydroxyphenyl) hydrogen carbonate.
What is the SMILES notation for (4-butyl-3-ethyl-2-hydroxyphenyl) hydrogen carbonate?
The canonical SMILES for (4-butyl-3-ethyl-2-hydroxyphenyl) hydrogen carbonate is CCCCc1ccc(OC(=O)O)c(O)c1CC.
What is the InChIKey of (4-butyl-3-ethyl-2-hydroxyphenyl) hydrogen carbonate?
The InChIKey is HQSUQNBMIHPTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-5-6-9-7-8-11(17-13(15)16)12(14)10(9)4-2/h7-8,14H,3-6H2,1-2H3,(H,15,16).
What are the key properties of (4-butyl-3-ethyl-2-hydroxyphenyl) hydrogen carbonate?
(4-butyl-3-ethyl-2-hydroxyphenyl) hydrogen carbonate has a molecular weight of 238.28 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-3-ethyl-2-hydroxyphenyl) hydrogen carbonate is sourced from PubChem (CID 69498884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).