[3-(10-fluorodecyl)-2-hydroxyphenyl] hydrogen carbonate

C17H25FO4 — CID 69498409

IUPAC[3-(10-fluorodecyl)-2-hydroxyphenyl] hydrogen carbonate
SMILESO=C(O)Oc1cccc(CCCCCCCCCCF)c1O
InChIInChI=1S/C17H25FO4/c18-13-8-6-4-2-1-3-5-7-10-14-11-9-12-15(16(14)19)22-17(20)21/h9,11-12,19H,1-8,10,13H2,(H,20,21)
InChIKeyDNWJKYIZIQRPMG-UHFFFAOYSA-N
MW312.38 g/mol
LogP5.08
Rot. Bonds11

About [3-(10-fluorodecyl)-2-hydroxyphenyl] hydrogen carbonate

[3-(10-fluorodecyl)-2-hydroxyphenyl] hydrogen carbonate (PubChem CID 69498409) has the molecular formula C17H25FO4 and a molecular weight of 312.38 g/mol. Its IUPAC name is [3-(10-fluorodecyl)-2-hydroxyphenyl] hydrogen carbonate.

Molecular Properties

Compound Name[3-(10-fluorodecyl)-2-hydroxyphenyl] hydrogen carbonate
PubChem CID69498409
Molecular FormulaC17H25FO4
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name[3-(10-fluorodecyl)-2-hydroxyphenyl] hydrogen carbonate
SMILESO=C(O)Oc1cccc(CCCCCCCCCCF)c1O
InChIInChI=1S/C17H25FO4/c18-13-8-6-4-2-1-3-5-7-10-14-11-9-12-15(16(14)19)22-17(20)21/h9,11-12,19H,1-8,10,13H2,(H,20,21)
InChIKeyDNWJKYIZIQRPMG-UHFFFAOYSA-N
XLogP5.08
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.38
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(6-bromohexyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498869
[3-(8,8-difluorooctyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498855
[3-(7,7-dibromoheptyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498522
(3-butyl-2-hydroxyphenyl) hydrogen carbonate
CID 69349391
[3-(8-hexoxyoctyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69499033
[3-(7,7-dioctoxyheptyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498438
[3-(10,10-didecoxydecyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498528
3-(4-fluorobutyl)benzene-1,2-diol
CID 68899588
[3-(4,4-diheptoxybutyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498893
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
(2-pentylphenyl) hydrogen carbonate
CID 66866102

Frequently Asked Questions

What is the IUPAC name of [3-(10-fluorodecyl)-2-hydroxyphenyl] hydrogen carbonate?
The IUPAC name of [3-(10-fluorodecyl)-2-hydroxyphenyl] hydrogen carbonate (CID 69498409) is [3-(10-fluorodecyl)-2-hydroxyphenyl] hydrogen carbonate.
What is the SMILES notation for [3-(10-fluorodecyl)-2-hydroxyphenyl] hydrogen carbonate?
The canonical SMILES for [3-(10-fluorodecyl)-2-hydroxyphenyl] hydrogen carbonate is O=C(O)Oc1cccc(CCCCCCCCCCF)c1O.
What is the InChIKey of [3-(10-fluorodecyl)-2-hydroxyphenyl] hydrogen carbonate?
The InChIKey is DNWJKYIZIQRPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FO4/c18-13-8-6-4-2-1-3-5-7-10-14-11-9-12-15(16(14)19)22-17(20)21/h9,11-12,19H,1-8,10,13H2,(H,20,21).
What are the key properties of [3-(10-fluorodecyl)-2-hydroxyphenyl] hydrogen carbonate?
[3-(10-fluorodecyl)-2-hydroxyphenyl] hydrogen carbonate has a molecular weight of 312.38 g/mol, XLogP of 5.08, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(10-fluorodecyl)-2-hydroxyphenyl] hydrogen carbonate is sourced from PubChem (CID 69498409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).