[2-hydroxy-4,5-di(nonyl)-3-pentoxyphenyl] hydrogen carbonate

C30H52O5 — CID 87860062

IUPAC[2-hydroxy-4,5-di(nonyl)-3-pentoxyphenyl] hydrogen carbonate
SMILESCCCCCCCCCc1cc(OC(=O)O)c(O)c(OCCCCC)c1CCCCCCCCC
InChIInChI=1S/C30H52O5/c1-4-7-10-12-14-16-18-21-25-24-27(35-30(32)33)28(31)29(34-23-20-9-6-3)26(25)22-19-17-15-13-11-8-5-2/h24,31H,4-23H2,1-3H3,(H,32,33)
InChIKeyBFVFLUFZPWSJSO-UHFFFAOYSA-N
MW492.74 g/mol
LogP9.60
Rot. Bonds22

About [2-hydroxy-4,5-di(nonyl)-3-pentoxyphenyl] hydrogen carbonate

[2-hydroxy-4,5-di(nonyl)-3-pentoxyphenyl] hydrogen carbonate (PubChem CID 87860062) has the molecular formula C30H52O5 and a molecular weight of 492.74 g/mol. Its IUPAC name is [2-hydroxy-4,5-di(nonyl)-3-pentoxyphenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-hydroxy-4,5-di(nonyl)-3-pentoxyphenyl] hydrogen carbonate
PubChem CID87860062
Molecular FormulaC30H52O5
Molecular Weight492.74 g/mol
Exact Mass492.38
IUPAC Name[2-hydroxy-4,5-di(nonyl)-3-pentoxyphenyl] hydrogen carbonate
SMILESCCCCCCCCCc1cc(OC(=O)O)c(O)c(OCCCCC)c1CCCCCCCCC
InChIInChI=1S/C30H52O5/c1-4-7-10-12-14-16-18-21-25-24-27(35-30(32)33)28(31)29(34-23-20-9-6-3)26(25)22-19-17-15-13-11-8-5-2/h24,31H,4-23H2,1-3H3,(H,32,33)
InChIKeyBFVFLUFZPWSJSO-UHFFFAOYSA-N
XLogP9.60
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.74
LogP ≤ 59.60
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-hydroxy-3-nonoxy-4,5-dipentylphenyl) hydrogen carbonate
CID 87860600
(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
(3,4,5-trihexoxy-2-hydroxyphenyl) hydrogen carbonate
CID 87860301
[2-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate
CID 87860728
[2-hydroxy-5,6-di(nonyl)-3,4-dioctoxyphenyl] hydrogen carbonate
CID 87860541
(2-hydroxy-5,6-dioctyl-3,4-dipentoxyphenyl) hydrogen carbonate
CID 87859438
(2,3,4-tributyl-5-pentylphenyl) hydrogen carbonate
CID 87300418
(2-hydroxy-3,4,5-trioctoxy-6-octylphenyl) hydrogen carbonate
CID 87859625
(2-hydroxy-4-methyl-3-octoxyphenyl) hydrogen carbonate
CID 69498838

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-4,5-di(nonyl)-3-pentoxyphenyl] hydrogen carbonate?
The IUPAC name of [2-hydroxy-4,5-di(nonyl)-3-pentoxyphenyl] hydrogen carbonate (CID 87860062) is [2-hydroxy-4,5-di(nonyl)-3-pentoxyphenyl] hydrogen carbonate.
What is the SMILES notation for [2-hydroxy-4,5-di(nonyl)-3-pentoxyphenyl] hydrogen carbonate?
The canonical SMILES for [2-hydroxy-4,5-di(nonyl)-3-pentoxyphenyl] hydrogen carbonate is CCCCCCCCCc1cc(OC(=O)O)c(O)c(OCCCCC)c1CCCCCCCCC.
What is the InChIKey of [2-hydroxy-4,5-di(nonyl)-3-pentoxyphenyl] hydrogen carbonate?
The InChIKey is BFVFLUFZPWSJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O5/c1-4-7-10-12-14-16-18-21-25-24-27(35-30(32)33)28(31)29(34-23-20-9-6-3)26(25)22-19-17-15-13-11-8-5-2/h24,31H,4-23H2,1-3H3,(H,32,33).
What are the key properties of [2-hydroxy-4,5-di(nonyl)-3-pentoxyphenyl] hydrogen carbonate?
[2-hydroxy-4,5-di(nonyl)-3-pentoxyphenyl] hydrogen carbonate has a molecular weight of 492.74 g/mol, XLogP of 9.60, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-4,5-di(nonyl)-3-pentoxyphenyl] hydrogen carbonate is sourced from PubChem (CID 87860062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).