(3,4,5-tributyl-2-fluoro-6-hydroxyphenyl) hydrogen carbonate

C19H29FO4 — CID 87859120

IUPAC(3,4,5-tributyl-2-fluoro-6-hydroxyphenyl) hydrogen carbonate
SMILESCCCCc1c(O)c(OC(=O)O)c(F)c(CCCC)c1CCCC
InChIInChI=1S/C19H29FO4/c1-4-7-10-13-14(11-8-5-2)16(20)18(24-19(22)23)17(21)15(13)12-9-6-3/h21H,4-12H2,1-3H3,(H,22,23)
InChIKeyYUJARJCRKPNJDS-UHFFFAOYSA-N
MW340.44 g/mol
LogP5.62
Rot. Bonds10

About (3,4,5-tributyl-2-fluoro-6-hydroxyphenyl) hydrogen carbonate

(3,4,5-tributyl-2-fluoro-6-hydroxyphenyl) hydrogen carbonate (PubChem CID 87859120) has the molecular formula C19H29FO4 and a molecular weight of 340.44 g/mol. Its IUPAC name is (3,4,5-tributyl-2-fluoro-6-hydroxyphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(3,4,5-tributyl-2-fluoro-6-hydroxyphenyl) hydrogen carbonate
PubChem CID87859120
Molecular FormulaC19H29FO4
Molecular Weight340.44 g/mol
Exact Mass340.20
IUPAC Name(3,4,5-tributyl-2-fluoro-6-hydroxyphenyl) hydrogen carbonate
SMILESCCCCc1c(O)c(OC(=O)O)c(F)c(CCCC)c1CCCC
InChIInChI=1S/C19H29FO4/c1-4-7-10-13-14(11-8-5-2)16(20)18(24-19(22)23)17(21)15(13)12-9-6-3/h21H,4-12H2,1-3H3,(H,22,23)
InChIKeyYUJARJCRKPNJDS-UHFFFAOYSA-N
XLogP5.62
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.44
LogP ≤ 55.62
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 (3,4,5-tributyl-2-fluoro-6-hydroxyphenyl) hydrogen carbonate?
The IUPAC name of (3,4,5-tributyl-2-fluoro-6-hydroxyphenyl) hydrogen carbonate (CID 87859120) is (3,4,5-tributyl-2-fluoro-6-hydroxyphenyl) hydrogen carbonate.
What is the SMILES notation for (3,4,5-tributyl-2-fluoro-6-hydroxyphenyl) hydrogen carbonate?
The canonical SMILES for (3,4,5-tributyl-2-fluoro-6-hydroxyphenyl) hydrogen carbonate is CCCCc1c(O)c(OC(=O)O)c(F)c(CCCC)c1CCCC.
What is the InChIKey of (3,4,5-tributyl-2-fluoro-6-hydroxyphenyl) hydrogen carbonate?
The InChIKey is YUJARJCRKPNJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FO4/c1-4-7-10-13-14(11-8-5-2)16(20)18(24-19(22)23)17(21)15(13)12-9-6-3/h21H,4-12H2,1-3H3,(H,22,23).
What are the key properties of (3,4,5-tributyl-2-fluoro-6-hydroxyphenyl) hydrogen carbonate?
(3,4,5-tributyl-2-fluoro-6-hydroxyphenyl) hydrogen carbonate has a molecular weight of 340.44 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-tributyl-2-fluoro-6-hydroxyphenyl) hydrogen carbonate is sourced from PubChem (CID 87859120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).