3,4,5-tri(nonoxy)-6-pentylbenzene-1,2-diol

C38H70O5 — CID 154435391

IUPAC3,4,5-tri(nonoxy)-6-pentylbenzene-1,2-diol
SMILESCCCCCCCCCOc1c(O)c(O)c(CCCCC)c(OCCCCCCCCC)c1OCCCCCCCCC
InChIInChI=1S/C38H70O5/c1-5-9-13-16-19-22-26-30-41-36-33(29-25-12-8-4)34(39)35(40)37(42-31-27-23-20-17-14-10-6-2)38(36)43-32-28-24-21-18-15-11-7-3/h39-40H,5-32H2,1-4H3
InChIKeyROQXYERQMRWAGE-UHFFFAOYSA-N
MW606.97 g/mol
LogP12.22
Rot. Bonds31

About 3,4,5-tri(nonoxy)-6-pentylbenzene-1,2-diol

3,4,5-tri(nonoxy)-6-pentylbenzene-1,2-diol (PubChem CID 154435391) has the molecular formula C38H70O5 and a molecular weight of 606.97 g/mol. Its IUPAC name is 3,4,5-tri(nonoxy)-6-pentylbenzene-1,2-diol.

Molecular Properties

Compound Name3,4,5-tri(nonoxy)-6-pentylbenzene-1,2-diol
PubChem CID154435391
Molecular FormulaC38H70O5
Molecular Weight606.97 g/mol
Exact Mass606.52
IUPAC Name3,4,5-tri(nonoxy)-6-pentylbenzene-1,2-diol
SMILESCCCCCCCCCOc1c(O)c(O)c(CCCCC)c(OCCCCCCCCC)c1OCCCCCCCCC
InChIInChI=1S/C38H70O5/c1-5-9-13-16-19-22-26-30-41-36-33(29-25-12-8-4)34(39)35(40)37(42-31-27-23-20-17-14-10-6-2)38(36)43-32-28-24-21-18-15-11-7-3/h39-40H,5-32H2,1-4H3
InChIKeyROQXYERQMRWAGE-UHFFFAOYSA-N
XLogP12.22
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.97
LogP ≤ 512.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3,4,5-triheptoxy-6-hexylbenzene-1,2-diol
CID 154435459
3,4-dibutyl-5,6-diheptoxybenzene-1,2-diol
CID 154435286
4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid
CID 87859542
2-heptyl-3,4-dihexoxy-5,6-dihydroxybenzoic acid
CID 87860140
3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid
CID 87859692
(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-diheptoxy-5,6-dimethylbenzene-1,2-diol
CID 154435022
(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

Frequently Asked Questions

What is the IUPAC name of 3,4,5-tri(nonoxy)-6-pentylbenzene-1,2-diol?
The IUPAC name of 3,4,5-tri(nonoxy)-6-pentylbenzene-1,2-diol (CID 154435391) is 3,4,5-tri(nonoxy)-6-pentylbenzene-1,2-diol.
What is the SMILES notation for 3,4,5-tri(nonoxy)-6-pentylbenzene-1,2-diol?
The canonical SMILES for 3,4,5-tri(nonoxy)-6-pentylbenzene-1,2-diol is CCCCCCCCCOc1c(O)c(O)c(CCCCC)c(OCCCCCCCCC)c1OCCCCCCCCC.
What is the InChIKey of 3,4,5-tri(nonoxy)-6-pentylbenzene-1,2-diol?
The InChIKey is ROQXYERQMRWAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H70O5/c1-5-9-13-16-19-22-26-30-41-36-33(29-25-12-8-4)34(39)35(40)37(42-31-27-23-20-17-14-10-6-2)38(36)43-32-28-24-21-18-15-11-7-3/h39-40H,5-32H2,1-4H3.
What are the key properties of 3,4,5-tri(nonoxy)-6-pentylbenzene-1,2-diol?
3,4,5-tri(nonoxy)-6-pentylbenzene-1,2-diol has a molecular weight of 606.97 g/mol, XLogP of 12.22, 31 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tri(nonoxy)-6-pentylbenzene-1,2-diol is sourced from PubChem (CID 154435391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).