[2-hydroxy-6-methyl-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate

C35H62O7 — CID 87859293

IUPAC[2-hydroxy-6-methyl-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate
SMILESCCCCCCCCCOc1c(C)c(OC(=O)O)c(O)c(OCCCCCCCCC)c1OCCCCCCCCC
InChIInChI=1S/C35H62O7/c1-5-8-11-14-17-20-23-26-39-32-29(4)31(42-35(37)38)30(36)33(40-27-24-21-18-15-12-9-6-2)34(32)41-28-25-22-19-16-13-10-7-3/h36H,5-28H2,1-4H3,(H,37,38)
InChIKeyXOYSVHXJKYOWLT-UHFFFAOYSA-N
MW594.87 g/mol
LogP11.15
Rot. Bonds28

About [2-hydroxy-6-methyl-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate

[2-hydroxy-6-methyl-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate (PubChem CID 87859293) has the molecular formula C35H62O7 and a molecular weight of 594.87 g/mol. Its IUPAC name is [2-hydroxy-6-methyl-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-hydroxy-6-methyl-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate
PubChem CID87859293
Molecular FormulaC35H62O7
Molecular Weight594.87 g/mol
Exact Mass594.45
IUPAC Name[2-hydroxy-6-methyl-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate
SMILESCCCCCCCCCOc1c(C)c(OC(=O)O)c(O)c(OCCCCCCCCC)c1OCCCCCCCCC
InChIInChI=1S/C35H62O7/c1-5-8-11-14-17-20-23-26-39-32-29(4)31(42-35(37)38)30(36)33(40-27-24-21-18-15-12-9-6-2)34(32)41-28-25-22-19-16-13-10-7-3/h36H,5-28H2,1-4H3,(H,37,38)
InChIKeyXOYSVHXJKYOWLT-UHFFFAOYSA-N
XLogP11.15
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.87
LogP ≤ 511.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-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
(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-dibutyl-6-hydroxy-4,5-dioctoxyphenyl) hydrogen carbonate
CID 87860834
(2,3-dihexyl-6-hydroxy-4,5-dipropoxyphenyl) hydrogen carbonate
CID 87860372
3,4-diheptoxy-5,6-dimethylbenzene-1,2-diol
CID 154435022
(3,4,5-trihexoxy-2-hydroxyphenyl) hydrogen carbonate
CID 87860301
[2-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate
CID 87860728
2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid
CID 87860666
5-decoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid
CID 87860478

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-6-methyl-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate?
The IUPAC name of [2-hydroxy-6-methyl-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate (CID 87859293) is [2-hydroxy-6-methyl-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate.
What is the SMILES notation for [2-hydroxy-6-methyl-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate?
The canonical SMILES for [2-hydroxy-6-methyl-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate is CCCCCCCCCOc1c(C)c(OC(=O)O)c(O)c(OCCCCCCCCC)c1OCCCCCCCCC.
What is the InChIKey of [2-hydroxy-6-methyl-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate?
The InChIKey is XOYSVHXJKYOWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62O7/c1-5-8-11-14-17-20-23-26-39-32-29(4)31(42-35(37)38)30(36)33(40-27-24-21-18-15-12-9-6-2)34(32)41-28-25-22-19-16-13-10-7-3/h36H,5-28H2,1-4H3,(H,37,38).
What are the key properties of [2-hydroxy-6-methyl-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate?
[2-hydroxy-6-methyl-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate has a molecular weight of 594.87 g/mol, XLogP of 11.15, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-6-methyl-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate is sourced from PubChem (CID 87859293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).