(2-butoxy-3,4,5-tributyl-6-hydroxyphenyl) hydrogen carbonate

C23H38O5 — CID 87859329

IUPAC(2-butoxy-3,4,5-tributyl-6-hydroxyphenyl) hydrogen carbonate
SMILESCCCCOc1c(CCCC)c(CCCC)c(CCCC)c(O)c1OC(=O)O
InChIInChI=1S/C23H38O5/c1-5-9-13-17-18(14-10-6-2)20(24)22(28-23(25)26)21(27-16-12-8-4)19(17)15-11-7-3/h24H,5-16H2,1-4H3,(H,25,26)
InChIKeyCERZVDVVGGZKTK-UHFFFAOYSA-N
MW394.55 g/mol
LogP6.66
Rot. Bonds14

About (2-butoxy-3,4,5-tributyl-6-hydroxyphenyl) hydrogen carbonate

(2-butoxy-3,4,5-tributyl-6-hydroxyphenyl) hydrogen carbonate (PubChem CID 87859329) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is (2-butoxy-3,4,5-tributyl-6-hydroxyphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(2-butoxy-3,4,5-tributyl-6-hydroxyphenyl) hydrogen carbonate
PubChem CID87859329
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name(2-butoxy-3,4,5-tributyl-6-hydroxyphenyl) hydrogen carbonate
SMILESCCCCOc1c(CCCC)c(CCCC)c(CCCC)c(O)c1OC(=O)O
InChIInChI=1S/C23H38O5/c1-5-9-13-17-18(14-10-6-2)20(24)22(28-23(25)26)21(27-16-12-8-4)19(17)15-11-7-3/h24H,5-16H2,1-4H3,(H,25,26)
InChIKeyCERZVDVVGGZKTK-UHFFFAOYSA-N
XLogP6.66
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.55
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-hydroxy-6-pentoxy-3,4,5-tripropylphenyl) hydrogen carbonate
CID 87860357
(2-hydroxy-6-propoxy-3,4,5-tripropylphenyl) hydrogen carbonate
CID 87859536
(2,3-dibutyl-6-hydroxy-4,5-dioctoxyphenyl) hydrogen carbonate
CID 87860834
(2-hydroxy-5,6-dioctyl-3,4-dipentoxyphenyl) hydrogen carbonate
CID 87859438
[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
(2,3-dihexyl-6-hydroxy-4,5-dipropoxyphenyl) hydrogen carbonate
CID 87860372
(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-dibutyl-5,6-diheptoxybenzene-1,2-diol
CID 154435286

Frequently Asked Questions

What is the IUPAC name of (2-butoxy-3,4,5-tributyl-6-hydroxyphenyl) hydrogen carbonate?
The IUPAC name of (2-butoxy-3,4,5-tributyl-6-hydroxyphenyl) hydrogen carbonate (CID 87859329) is (2-butoxy-3,4,5-tributyl-6-hydroxyphenyl) hydrogen carbonate.
What is the SMILES notation for (2-butoxy-3,4,5-tributyl-6-hydroxyphenyl) hydrogen carbonate?
The canonical SMILES for (2-butoxy-3,4,5-tributyl-6-hydroxyphenyl) hydrogen carbonate is CCCCOc1c(CCCC)c(CCCC)c(CCCC)c(O)c1OC(=O)O.
What is the InChIKey of (2-butoxy-3,4,5-tributyl-6-hydroxyphenyl) hydrogen carbonate?
The InChIKey is CERZVDVVGGZKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O5/c1-5-9-13-17-18(14-10-6-2)20(24)22(28-23(25)26)21(27-16-12-8-4)19(17)15-11-7-3/h24H,5-16H2,1-4H3,(H,25,26).
What are the key properties of (2-butoxy-3,4,5-tributyl-6-hydroxyphenyl) hydrogen carbonate?
(2-butoxy-3,4,5-tributyl-6-hydroxyphenyl) hydrogen carbonate has a molecular weight of 394.55 g/mol, XLogP of 6.66, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butoxy-3,4,5-tributyl-6-hydroxyphenyl) hydrogen carbonate is sourced from PubChem (CID 87859329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).