(3-butyl-2-hydroxyphenyl) hydrogen carbonate

C11H14O4 — CID 69349391

IUPAC(3-butyl-2-hydroxyphenyl) hydrogen carbonate
SMILESCCCCc1cccc(OC(=O)O)c1O
InChIInChI=1S/C11H14O4/c1-2-3-5-8-6-4-7-9(10(8)12)15-11(13)14/h4,6-7,12H,2-3,5H2,1H3,(H,13,14)
InChIKeyCLFGYRPPBQRGEQ-UHFFFAOYSA-N
MW210.23 g/mol
LogP2.79
Rot. Bonds4

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

(3-butyl-2-hydroxyphenyl) hydrogen carbonate (PubChem CID 69349391) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is (3-butyl-2-hydroxyphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(3-butyl-2-hydroxyphenyl) hydrogen carbonate
PubChem CID69349391
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name(3-butyl-2-hydroxyphenyl) hydrogen carbonate
SMILESCCCCc1cccc(OC(=O)O)c1O
InChIInChI=1S/C11H14O4/c1-2-3-5-8-6-4-7-9(10(8)12)15-11(13)14/h4,6-7,12H,2-3,5H2,1H3,(H,13,14)
InChIKeyCLFGYRPPBQRGEQ-UHFFFAOYSA-N
XLogP2.79
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 52.79
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

[3-(8-hexoxyoctyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69499033
[3-(4,4-diheptoxybutyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498893
[3-(6-bromohexyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498869
[3-(10-fluorodecyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498409
[3-(7,7-dioctoxyheptyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498438
[3-(10,10-didecoxydecyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498528
2-butyl-6-(3-butyl-2-hydroxyphenoxy)phenol
CID 171777158
[3-(8,8-difluorooctyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498855
(2-pentylphenyl) hydrogen carbonate
CID 66866102
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
[3-(7,7-dibromoheptyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498522

Frequently Asked Questions

What is the IUPAC name of (3-butyl-2-hydroxyphenyl) hydrogen carbonate?
The IUPAC name of (3-butyl-2-hydroxyphenyl) hydrogen carbonate (CID 69349391) is (3-butyl-2-hydroxyphenyl) hydrogen carbonate.
What is the SMILES notation for (3-butyl-2-hydroxyphenyl) hydrogen carbonate?
The canonical SMILES for (3-butyl-2-hydroxyphenyl) hydrogen carbonate is CCCCc1cccc(OC(=O)O)c1O.
What is the InChIKey of (3-butyl-2-hydroxyphenyl) hydrogen carbonate?
The InChIKey is CLFGYRPPBQRGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-2-3-5-8-6-4-7-9(10(8)12)15-11(13)14/h4,6-7,12H,2-3,5H2,1H3,(H,13,14).
What are the key properties of (3-butyl-2-hydroxyphenyl) hydrogen carbonate?
(3-butyl-2-hydroxyphenyl) hydrogen carbonate has a molecular weight of 210.23 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-2-hydroxyphenyl) hydrogen carbonate is sourced from PubChem (CID 69349391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).