[3-(7,7-dibromoheptyl)-2-hydroxyphenyl] hydrogen carbonate

C14H18Br2O4 — CID 69498522

IUPAC[3-(7,7-dibromoheptyl)-2-hydroxyphenyl] hydrogen carbonate
SMILESO=C(O)Oc1cccc(CCCCCCC(Br)Br)c1O
InChIInChI=1S/C14H18Br2O4/c15-12(16)9-4-2-1-3-6-10-7-5-8-11(13(10)17)20-14(18)19/h5,7-8,12,17H,1-4,6,9H2,(H,18,19)
InChIKeyWBYFHMJLQWWRGC-UHFFFAOYSA-N
MW410.10 g/mol
LogP5.06
Rot. Bonds8

About [3-(7,7-dibromoheptyl)-2-hydroxyphenyl] hydrogen carbonate

[3-(7,7-dibromoheptyl)-2-hydroxyphenyl] hydrogen carbonate (PubChem CID 69498522) has the molecular formula C14H18Br2O4 and a molecular weight of 410.10 g/mol. Its IUPAC name is [3-(7,7-dibromoheptyl)-2-hydroxyphenyl] hydrogen carbonate.

Molecular Properties

Compound Name[3-(7,7-dibromoheptyl)-2-hydroxyphenyl] hydrogen carbonate
PubChem CID69498522
Molecular FormulaC14H18Br2O4
Molecular Weight410.10 g/mol
Exact Mass407.96
IUPAC Name[3-(7,7-dibromoheptyl)-2-hydroxyphenyl] hydrogen carbonate
SMILESO=C(O)Oc1cccc(CCCCCCC(Br)Br)c1O
InChIInChI=1S/C14H18Br2O4/c15-12(16)9-4-2-1-3-6-10-7-5-8-11(13(10)17)20-14(18)19/h5,7-8,12,17H,1-4,6,9H2,(H,18,19)
InChIKeyWBYFHMJLQWWRGC-UHFFFAOYSA-N
XLogP5.06
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.10
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-(10-fluorodecyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498409
(3-butyl-2-hydroxyphenyl) hydrogen carbonate
CID 69349391
[3-(7,7-dioctoxyheptyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498438
[3-(10,10-didecoxydecyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498528
[3-(8-hexoxyoctyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69499033
[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
(2-pentylphenyl) hydrogen carbonate
CID 66866102

Frequently Asked Questions

What is the IUPAC name of [3-(7,7-dibromoheptyl)-2-hydroxyphenyl] hydrogen carbonate?
The IUPAC name of [3-(7,7-dibromoheptyl)-2-hydroxyphenyl] hydrogen carbonate (CID 69498522) is [3-(7,7-dibromoheptyl)-2-hydroxyphenyl] hydrogen carbonate.
What is the SMILES notation for [3-(7,7-dibromoheptyl)-2-hydroxyphenyl] hydrogen carbonate?
The canonical SMILES for [3-(7,7-dibromoheptyl)-2-hydroxyphenyl] hydrogen carbonate is O=C(O)Oc1cccc(CCCCCCC(Br)Br)c1O.
What is the InChIKey of [3-(7,7-dibromoheptyl)-2-hydroxyphenyl] hydrogen carbonate?
The InChIKey is WBYFHMJLQWWRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2O4/c15-12(16)9-4-2-1-3-6-10-7-5-8-11(13(10)17)20-14(18)19/h5,7-8,12,17H,1-4,6,9H2,(H,18,19).
What are the key properties of [3-(7,7-dibromoheptyl)-2-hydroxyphenyl] hydrogen carbonate?
[3-(7,7-dibromoheptyl)-2-hydroxyphenyl] hydrogen carbonate has a molecular weight of 410.10 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(7,7-dibromoheptyl)-2-hydroxyphenyl] hydrogen carbonate is sourced from PubChem (CID 69498522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).