(5-butyl-3,4-diethyl-2-hydroxyphenyl) hydrogen carbonate

C15H22O4 — CID 87876141

IUPAC(5-butyl-3,4-diethyl-2-hydroxyphenyl) hydrogen carbonate
SMILESCCCCc1cc(OC(=O)O)c(O)c(CC)c1CC
InChIInChI=1S/C15H22O4/c1-4-7-8-10-9-13(19-15(17)18)14(16)12(6-3)11(10)5-2/h9,16H,4-8H2,1-3H3,(H,17,18)
InChIKeyKHEGDLDJOGLUSH-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.92
Rot. Bonds6

About (5-butyl-3,4-diethyl-2-hydroxyphenyl) hydrogen carbonate

(5-butyl-3,4-diethyl-2-hydroxyphenyl) hydrogen carbonate (PubChem CID 87876141) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (5-butyl-3,4-diethyl-2-hydroxyphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(5-butyl-3,4-diethyl-2-hydroxyphenyl) hydrogen carbonate
PubChem CID87876141
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(5-butyl-3,4-diethyl-2-hydroxyphenyl) hydrogen carbonate
SMILESCCCCc1cc(OC(=O)O)c(O)c(CC)c1CC
InChIInChI=1S/C15H22O4/c1-4-7-8-10-9-13(19-15(17)18)14(16)12(6-3)11(10)5-2/h9,16H,4-8H2,1-3H3,(H,17,18)
InChIKeyKHEGDLDJOGLUSH-UHFFFAOYSA-N
XLogP3.92
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-butyl-3-ethyl-2-hydroxyphenyl) hydrogen carbonate
CID 69498884
(2,3,4-triethyl-5-propylphenyl) hydrogen carbonate
CID 87299833
(2,3,4-tributyl-5-pentylphenyl) hydrogen carbonate
CID 87300418
(2-hydroxy-3-nonoxy-4,5-dipentylphenyl) hydrogen carbonate
CID 87860600
[2-hydroxy-4,5-di(nonyl)-3-pentoxyphenyl] hydrogen carbonate
CID 87860062
(3-butyl-2-hydroxyphenyl) hydrogen carbonate
CID 69349391
(5-bromo-2-hydroxy-3,4-dioctylphenyl) hydrogen carbonate
CID 87859981
2,3,4-tributyl-6-(3,4,5-tributyl-2-hydroxyphenoxy)phenol
CID 177309933
(5-ethyl-2-hydroxy-3,4-dimethylphenyl) hydrogen carbonate
CID 87874915
(3-ethyl-2-hydroxy-4-methylphenyl) hydrogen carbonate
CID 69349284
(2,3-diethyl-4-propylphenyl) hydrogen carbonate
CID 67181517
(4-butyl-2,3-dimethylphenyl) hydrogen carbonate
CID 67178499

Frequently Asked Questions

What is the IUPAC name of (5-butyl-3,4-diethyl-2-hydroxyphenyl) hydrogen carbonate?
The IUPAC name of (5-butyl-3,4-diethyl-2-hydroxyphenyl) hydrogen carbonate (CID 87876141) is (5-butyl-3,4-diethyl-2-hydroxyphenyl) hydrogen carbonate.
What is the SMILES notation for (5-butyl-3,4-diethyl-2-hydroxyphenyl) hydrogen carbonate?
The canonical SMILES for (5-butyl-3,4-diethyl-2-hydroxyphenyl) hydrogen carbonate is CCCCc1cc(OC(=O)O)c(O)c(CC)c1CC.
What is the InChIKey of (5-butyl-3,4-diethyl-2-hydroxyphenyl) hydrogen carbonate?
The InChIKey is KHEGDLDJOGLUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-4-7-8-10-9-13(19-15(17)18)14(16)12(6-3)11(10)5-2/h9,16H,4-8H2,1-3H3,(H,17,18).
What are the key properties of (5-butyl-3,4-diethyl-2-hydroxyphenyl) hydrogen carbonate?
(5-butyl-3,4-diethyl-2-hydroxyphenyl) hydrogen carbonate has a molecular weight of 266.34 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butyl-3,4-diethyl-2-hydroxyphenyl) hydrogen carbonate is sourced from PubChem (CID 87876141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).