[3-(8,8-difluorooctyl)-2-hydroxyphenyl] hydrogen carbonate

C15H20F2O4 — CID 69498855

IUPAC[3-(8,8-difluorooctyl)-2-hydroxyphenyl] hydrogen carbonate
SMILESO=C(O)Oc1cccc(CCCCCCCC(F)F)c1O
InChIInChI=1S/C15H20F2O4/c16-13(17)10-5-3-1-2-4-7-11-8-6-9-12(14(11)18)21-15(19)20/h6,8-9,13,18H,1-5,7,10H2,(H,19,20)
InChIKeyMCCOZOURKNUDPA-UHFFFAOYSA-N
MW302.32 g/mol
LogP4.60
Rot. Bonds9

About [3-(8,8-difluorooctyl)-2-hydroxyphenyl] hydrogen carbonate

[3-(8,8-difluorooctyl)-2-hydroxyphenyl] hydrogen carbonate (PubChem CID 69498855) has the molecular formula C15H20F2O4 and a molecular weight of 302.32 g/mol. Its IUPAC name is [3-(8,8-difluorooctyl)-2-hydroxyphenyl] hydrogen carbonate.

Molecular Properties

Compound Name[3-(8,8-difluorooctyl)-2-hydroxyphenyl] hydrogen carbonate
PubChem CID69498855
Molecular FormulaC15H20F2O4
Molecular Weight302.32 g/mol
Exact Mass302.13
IUPAC Name[3-(8,8-difluorooctyl)-2-hydroxyphenyl] hydrogen carbonate
SMILESO=C(O)Oc1cccc(CCCCCCCC(F)F)c1O
InChIInChI=1S/C15H20F2O4/c16-13(17)10-5-3-1-2-4-7-11-8-6-9-12(14(11)18)21-15(19)20/h6,8-9,13,18H,1-5,7,10H2,(H,19,20)
InChIKeyMCCOZOURKNUDPA-UHFFFAOYSA-N
XLogP4.60
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 54.60
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-(7,7-dibromoheptyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498522
[3-(10-fluorodecyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498409
[3-(6-bromohexyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498869
(3-butyl-2-hydroxyphenyl) hydrogen carbonate
CID 69349391
[3-(10,10-didecoxydecyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498528
[3-(7,7-dioctoxyheptyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498438
[3-(8-hexoxyoctyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69499033
3-(10,10-difluorodecyl)benzene-1,2-diol
CID 154435751
[3-(4,4-diheptoxybutyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498893
(2-hydroxy-3-pentadecylphenyl) (2S)-2,5-diamino-5-oxopentanoate
CID 67095736
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940

Frequently Asked Questions

What is the IUPAC name of [3-(8,8-difluorooctyl)-2-hydroxyphenyl] hydrogen carbonate?
The IUPAC name of [3-(8,8-difluorooctyl)-2-hydroxyphenyl] hydrogen carbonate (CID 69498855) is [3-(8,8-difluorooctyl)-2-hydroxyphenyl] hydrogen carbonate.
What is the SMILES notation for [3-(8,8-difluorooctyl)-2-hydroxyphenyl] hydrogen carbonate?
The canonical SMILES for [3-(8,8-difluorooctyl)-2-hydroxyphenyl] hydrogen carbonate is O=C(O)Oc1cccc(CCCCCCCC(F)F)c1O.
What is the InChIKey of [3-(8,8-difluorooctyl)-2-hydroxyphenyl] hydrogen carbonate?
The InChIKey is MCCOZOURKNUDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O4/c16-13(17)10-5-3-1-2-4-7-11-8-6-9-12(14(11)18)21-15(19)20/h6,8-9,13,18H,1-5,7,10H2,(H,19,20).
What are the key properties of [3-(8,8-difluorooctyl)-2-hydroxyphenyl] hydrogen carbonate?
[3-(8,8-difluorooctyl)-2-hydroxyphenyl] hydrogen carbonate has a molecular weight of 302.32 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(8,8-difluorooctyl)-2-hydroxyphenyl] hydrogen carbonate is sourced from PubChem (CID 69498855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).