(2-hydroxy-3-nonoxy-4-nonylphenyl) hydrogen carbonate

C25H42O5 — CID 69498412

IUPAC(2-hydroxy-3-nonoxy-4-nonylphenyl) hydrogen carbonate
SMILESCCCCCCCCCOc1c(CCCCCCCCC)ccc(OC(=O)O)c1O
InChIInChI=1S/C25H42O5/c1-3-5-7-9-11-13-15-17-21-18-19-22(30-25(27)28)23(26)24(21)29-20-16-14-12-10-8-6-4-2/h18-19,26H,3-17,20H2,1-2H3,(H,27,28)
InChIKeyJWUGOOZZLIPLRS-UHFFFAOYSA-N
MW422.61 g/mol
LogP7.87
Rot. Bonds18

About (2-hydroxy-3-nonoxy-4-nonylphenyl) hydrogen carbonate

(2-hydroxy-3-nonoxy-4-nonylphenyl) hydrogen carbonate (PubChem CID 69498412) has the molecular formula C25H42O5 and a molecular weight of 422.61 g/mol. Its IUPAC name is (2-hydroxy-3-nonoxy-4-nonylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(2-hydroxy-3-nonoxy-4-nonylphenyl) hydrogen carbonate
PubChem CID69498412
Molecular FormulaC25H42O5
Molecular Weight422.61 g/mol
Exact Mass422.30
IUPAC Name(2-hydroxy-3-nonoxy-4-nonylphenyl) hydrogen carbonate
SMILESCCCCCCCCCOc1c(CCCCCCCCC)ccc(OC(=O)O)c1O
InChIInChI=1S/C25H42O5/c1-3-5-7-9-11-13-15-17-21-18-19-22(30-25(27)28)23(26)24(21)29-20-16-14-12-10-8-6-4-2/h18-19,26H,3-17,20H2,1-2H3,(H,27,28)
InChIKeyJWUGOOZZLIPLRS-UHFFFAOYSA-N
XLogP7.87
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 57.87
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-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-4-methyl-3-octoxyphenyl) hydrogen carbonate
CID 69498838
(2-hydroxy-3-nonoxy-4,5-dipentylphenyl) hydrogen carbonate
CID 87860600
[2-hydroxy-4,5-di(nonyl)-3-pentoxyphenyl] hydrogen carbonate
CID 87860062
(2-hydroxy-3,4-dipropoxyphenyl) hydrogen carbonate
CID 69498730
[3-(8-hexoxyoctyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69499033
(3,4,5-trihexoxy-2-hydroxyphenyl) hydrogen carbonate
CID 87860301
[2-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate
CID 87860728
4-butyl-3-tridecoxybenzene-1,2-diol
CID 154435321
4-hexyl-3-propoxybenzene-1,2-diol
CID 154435439

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-nonoxy-4-nonylphenyl) hydrogen carbonate?
The IUPAC name of (2-hydroxy-3-nonoxy-4-nonylphenyl) hydrogen carbonate (CID 69498412) is (2-hydroxy-3-nonoxy-4-nonylphenyl) hydrogen carbonate.
What is the SMILES notation for (2-hydroxy-3-nonoxy-4-nonylphenyl) hydrogen carbonate?
The canonical SMILES for (2-hydroxy-3-nonoxy-4-nonylphenyl) hydrogen carbonate is CCCCCCCCCOc1c(CCCCCCCCC)ccc(OC(=O)O)c1O.
What is the InChIKey of (2-hydroxy-3-nonoxy-4-nonylphenyl) hydrogen carbonate?
The InChIKey is JWUGOOZZLIPLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O5/c1-3-5-7-9-11-13-15-17-21-18-19-22(30-25(27)28)23(26)24(21)29-20-16-14-12-10-8-6-4-2/h18-19,26H,3-17,20H2,1-2H3,(H,27,28).
What are the key properties of (2-hydroxy-3-nonoxy-4-nonylphenyl) hydrogen carbonate?
(2-hydroxy-3-nonoxy-4-nonylphenyl) hydrogen carbonate has a molecular weight of 422.61 g/mol, XLogP of 7.87, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-nonoxy-4-nonylphenyl) hydrogen carbonate is sourced from PubChem (CID 69498412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).