(2,3-diethoxy-6-hydroxy-4,5-dioctylphenyl) hydrogen carbonate

C27H46O6 — CID 87860048

IUPAC(2,3-diethoxy-6-hydroxy-4,5-dioctylphenyl) hydrogen carbonate
SMILESCCCCCCCCc1c(O)c(OC(=O)O)c(OCC)c(OCC)c1CCCCCCCC
InChIInChI=1S/C27H46O6/c1-5-9-11-13-15-17-19-21-22(20-18-16-14-12-10-6-2)24(31-7-3)26(32-8-4)25(23(21)28)33-27(29)30/h28H,5-20H2,1-4H3,(H,29,30)
InChIKeyWJSNUZPKXYZMPI-UHFFFAOYSA-N
MW466.66 g/mol
LogP8.05
Rot. Bonds19

About (2,3-diethoxy-6-hydroxy-4,5-dioctylphenyl) hydrogen carbonate

(2,3-diethoxy-6-hydroxy-4,5-dioctylphenyl) hydrogen carbonate (PubChem CID 87860048) has the molecular formula C27H46O6 and a molecular weight of 466.66 g/mol. Its IUPAC name is (2,3-diethoxy-6-hydroxy-4,5-dioctylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(2,3-diethoxy-6-hydroxy-4,5-dioctylphenyl) hydrogen carbonate
PubChem CID87860048
Molecular FormulaC27H46O6
Molecular Weight466.66 g/mol
Exact Mass466.33
IUPAC Name(2,3-diethoxy-6-hydroxy-4,5-dioctylphenyl) hydrogen carbonate
SMILESCCCCCCCCc1c(O)c(OC(=O)O)c(OCC)c(OCC)c1CCCCCCCC
InChIInChI=1S/C27H46O6/c1-5-9-11-13-15-17-19-21-22(20-18-16-14-12-10-6-2)24(31-7-3)26(32-8-4)25(23(21)28)33-27(29)30/h28H,5-20H2,1-4H3,(H,29,30)
InChIKeyWJSNUZPKXYZMPI-UHFFFAOYSA-N
XLogP8.05
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-butoxy-6-hydroxy-3,4,5-tri(nonyl)phenyl] hydrogen carbonate
CID 87860766
(2-butoxy-3,4,5-tributyl-6-hydroxyphenyl) hydrogen carbonate
CID 87859329
(2-hydroxy-6-pentoxy-3,4,5-tripropylphenyl) hydrogen carbonate
CID 87860357
(2-hydroxy-5,6-dioctyl-3,4-dipentoxyphenyl) hydrogen carbonate
CID 87859438
(2,3-dihexyl-6-hydroxy-4,5-dipropoxyphenyl) hydrogen carbonate
CID 87860372
[2-hydroxy-5,6-di(nonyl)-3,4-dioctoxyphenyl] hydrogen carbonate
CID 87860541
(2-hydroxy-3,4,5-trioctoxy-6-octylphenyl) hydrogen carbonate
CID 87859625
[2-hexyl-6-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate
CID 87860337
(2-hydroxy-6-nonyl-3,4,5-trioctoxyphenyl) hydrogen carbonate
CID 87860771
(3,4-diheptyl-2-hydroxy-5,6-diiodophenyl) hydrogen carbonate
CID 87859597
(2,3-dibutyl-6-hydroxy-4,5-dioctoxyphenyl) hydrogen carbonate
CID 87860834
(3,4,5-triethoxy-2-hydroxy-6-propylphenyl) hydrogen carbonate
CID 87860580

Frequently Asked Questions

What is the IUPAC name of (2,3-diethoxy-6-hydroxy-4,5-dioctylphenyl) hydrogen carbonate?
The IUPAC name of (2,3-diethoxy-6-hydroxy-4,5-dioctylphenyl) hydrogen carbonate (CID 87860048) is (2,3-diethoxy-6-hydroxy-4,5-dioctylphenyl) hydrogen carbonate.
What is the SMILES notation for (2,3-diethoxy-6-hydroxy-4,5-dioctylphenyl) hydrogen carbonate?
The canonical SMILES for (2,3-diethoxy-6-hydroxy-4,5-dioctylphenyl) hydrogen carbonate is CCCCCCCCc1c(O)c(OC(=O)O)c(OCC)c(OCC)c1CCCCCCCC.
What is the InChIKey of (2,3-diethoxy-6-hydroxy-4,5-dioctylphenyl) hydrogen carbonate?
The InChIKey is WJSNUZPKXYZMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O6/c1-5-9-11-13-15-17-19-21-22(20-18-16-14-12-10-6-2)24(31-7-3)26(32-8-4)25(23(21)28)33-27(29)30/h28H,5-20H2,1-4H3,(H,29,30).
What are the key properties of (2,3-diethoxy-6-hydroxy-4,5-dioctylphenyl) hydrogen carbonate?
(2,3-diethoxy-6-hydroxy-4,5-dioctylphenyl) hydrogen carbonate has a molecular weight of 466.66 g/mol, XLogP of 8.05, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-diethoxy-6-hydroxy-4,5-dioctylphenyl) hydrogen carbonate is sourced from PubChem (CID 87860048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).