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

C34H60O7 — CID 87860728

IUPAC[2-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate
SMILESCCCCCCCCCOc1cc(OC(=O)O)c(O)c(OCCCCCCCCC)c1OCCCCCCCCC
InChIInChI=1S/C34H60O7/c1-4-7-10-13-16-19-22-25-38-30-28-29(41-34(36)37)31(35)33(40-27-24-21-18-15-12-9-6-3)32(30)39-26-23-20-17-14-11-8-5-2/h28,35H,4-27H2,1-3H3,(H,36,37)
InChIKeyICPPBQDMAGLBES-UHFFFAOYSA-N
MW580.85 g/mol
LogP10.84
Rot. Bonds28

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

[2-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate (PubChem CID 87860728) has the molecular formula C34H60O7 and a molecular weight of 580.85 g/mol. Its IUPAC name is [2-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate
PubChem CID87860728
Molecular FormulaC34H60O7
Molecular Weight580.85 g/mol
Exact Mass580.43
IUPAC Name[2-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate
SMILESCCCCCCCCCOc1cc(OC(=O)O)c(O)c(OCCCCCCCCC)c1OCCCCCCCCC
InChIInChI=1S/C34H60O7/c1-4-7-10-13-16-19-22-25-38-30-28-29(41-34(36)37)31(35)33(40-27-24-21-18-15-12-9-6-3)32(30)39-26-23-20-17-14-11-8-5-2/h28,35H,4-27H2,1-3H3,(H,36,37)
InChIKeyICPPBQDMAGLBES-UHFFFAOYSA-N
XLogP10.84
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.85
LogP ≤ 510.84
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

(3,4,5-trihexoxy-2-hydroxyphenyl) hydrogen carbonate
CID 87860301
[2-hydroxy-4,5-di(nonyl)-3-pentoxyphenyl] hydrogen carbonate
CID 87860062
(2-hydroxy-3-nonoxy-4,5-dipentylphenyl) hydrogen carbonate
CID 87860600
(2-hydroxy-4-methyl-3-octoxyphenyl) hydrogen carbonate
CID 69498838
(2-hydroxy-3-nonoxy-4-octylphenyl) hydrogen carbonate
CID 69498928
(2-hydroxy-3-octoxy-4-octylphenyl) hydrogen carbonate
CID 69498817
(4-heptyl-2-hydroxy-3-nonoxyphenyl) hydrogen carbonate
CID 69498531
(2-hydroxy-3-nonoxy-4-nonylphenyl) hydrogen carbonate
CID 69498412
[2-hydroxy-6-methyl-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate
CID 87859293
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
(2,3-dibutyl-6-hydroxy-4,5-dioctoxyphenyl) hydrogen carbonate
CID 87860834
[2-hydroxy-5,6-di(nonyl)-3,4-dioctoxyphenyl] hydrogen carbonate
CID 87860541

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate?
The IUPAC name of [2-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate (CID 87860728) is [2-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate.
What is the SMILES notation for [2-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate?
The canonical SMILES for [2-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate is CCCCCCCCCOc1cc(OC(=O)O)c(O)c(OCCCCCCCCC)c1OCCCCCCCCC.
What is the InChIKey of [2-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate?
The InChIKey is ICPPBQDMAGLBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60O7/c1-4-7-10-13-16-19-22-25-38-30-28-29(41-34(36)37)31(35)33(40-27-24-21-18-15-12-9-6-3)32(30)39-26-23-20-17-14-11-8-5-2/h28,35H,4-27H2,1-3H3,(H,36,37).
What are the key properties of [2-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate?
[2-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate has a molecular weight of 580.85 g/mol, XLogP of 10.84, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate is sourced from PubChem (CID 87860728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).