(5-bromo-2-hydroxy-3,4-dioctylphenyl) hydrogen carbonate

C23H37BrO4 — CID 87859981

IUPAC(5-bromo-2-hydroxy-3,4-dioctylphenyl) hydrogen carbonate
SMILESCCCCCCCCc1c(Br)cc(OC(=O)O)c(O)c1CCCCCCCC
InChIInChI=1S/C23H37BrO4/c1-3-5-7-9-11-13-15-18-19(16-14-12-10-8-6-4-2)22(25)21(17-20(18)24)28-23(26)27/h17,25H,3-16H2,1-2H3,(H,26,27)
InChIKeyDMNNMGXPESEFFX-UHFFFAOYSA-N
MW457.45 g/mol
LogP8.02
Rot. Bonds15

About (5-bromo-2-hydroxy-3,4-dioctylphenyl) hydrogen carbonate

(5-bromo-2-hydroxy-3,4-dioctylphenyl) hydrogen carbonate (PubChem CID 87859981) has the molecular formula C23H37BrO4 and a molecular weight of 457.45 g/mol. Its IUPAC name is (5-bromo-2-hydroxy-3,4-dioctylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(5-bromo-2-hydroxy-3,4-dioctylphenyl) hydrogen carbonate
PubChem CID87859981
Molecular FormulaC23H37BrO4
Molecular Weight457.45 g/mol
Exact Mass456.19
IUPAC Name(5-bromo-2-hydroxy-3,4-dioctylphenyl) hydrogen carbonate
SMILESCCCCCCCCc1c(Br)cc(OC(=O)O)c(O)c1CCCCCCCC
InChIInChI=1S/C23H37BrO4/c1-3-5-7-9-11-13-15-18-19(16-14-12-10-8-6-4-2)22(25)21(17-20(18)24)28-23(26)27/h17,25H,3-16H2,1-2H3,(H,26,27)
InChIKeyDMNNMGXPESEFFX-UHFFFAOYSA-N
XLogP8.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.45
LogP ≤ 58.02
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

[2-hydroxy-4,5-di(nonyl)-3-pentoxyphenyl] hydrogen carbonate
CID 87860062
(2-hydroxy-3-nonoxy-4,5-dipentylphenyl) hydrogen carbonate
CID 87860600
(5-butyl-3,4-diethyl-2-hydroxyphenyl) hydrogen carbonate
CID 87876141
(2,3,4-tributyl-5-pentylphenyl) hydrogen carbonate
CID 87300418
(3-methyl-2-octylphenyl) hydrogen carbonate
CID 67179564
(4-ethyl-2,3-diheptylphenyl) hydrogen carbonate
CID 67178892
[2-butoxy-6-hydroxy-3,4,5-tri(nonyl)phenyl] hydrogen carbonate
CID 87860766
(3,4-diheptyl-2-hydroxy-5,6-diiodophenyl) hydrogen carbonate
CID 87859597
(3,4,5-trihexoxy-2-hydroxyphenyl) hydrogen carbonate
CID 87860301
[2-hydroxy-5,6-di(nonyl)-3,4-dioctoxyphenyl] hydrogen carbonate
CID 87860541
(2,3-diethoxy-6-hydroxy-4,5-dioctylphenyl) hydrogen carbonate
CID 87860048
[2-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate
CID 87860728

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-hydroxy-3,4-dioctylphenyl) hydrogen carbonate?
The IUPAC name of (5-bromo-2-hydroxy-3,4-dioctylphenyl) hydrogen carbonate (CID 87859981) is (5-bromo-2-hydroxy-3,4-dioctylphenyl) hydrogen carbonate.
What is the SMILES notation for (5-bromo-2-hydroxy-3,4-dioctylphenyl) hydrogen carbonate?
The canonical SMILES for (5-bromo-2-hydroxy-3,4-dioctylphenyl) hydrogen carbonate is CCCCCCCCc1c(Br)cc(OC(=O)O)c(O)c1CCCCCCCC.
What is the InChIKey of (5-bromo-2-hydroxy-3,4-dioctylphenyl) hydrogen carbonate?
The InChIKey is DMNNMGXPESEFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37BrO4/c1-3-5-7-9-11-13-15-18-19(16-14-12-10-8-6-4-2)22(25)21(17-20(18)24)28-23(26)27/h17,25H,3-16H2,1-2H3,(H,26,27).
What are the key properties of (5-bromo-2-hydroxy-3,4-dioctylphenyl) hydrogen carbonate?
(5-bromo-2-hydroxy-3,4-dioctylphenyl) hydrogen carbonate has a molecular weight of 457.45 g/mol, XLogP of 8.02, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-hydroxy-3,4-dioctylphenyl) hydrogen carbonate is sourced from PubChem (CID 87859981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).