(2-hydroxy-3-nonoxy-4,5-dipentylphenyl) hydrogen carbonate

C26H44O5 — CID 87860600

IUPAC(2-hydroxy-3-nonoxy-4,5-dipentylphenyl) hydrogen carbonate
SMILESCCCCCCCCCOc1c(O)c(OC(=O)O)cc(CCCCC)c1CCCCC
InChIInChI=1S/C26H44O5/c1-4-7-10-11-12-13-16-19-30-25-22(18-15-9-6-3)21(17-14-8-5-2)20-23(24(25)27)31-26(28)29/h20,27H,4-19H2,1-3H3,(H,28,29)
InChIKeyYGYVEBGIAYQWIU-UHFFFAOYSA-N
MW436.63 g/mol
LogP8.04
Rot. Bonds18

About (2-hydroxy-3-nonoxy-4,5-dipentylphenyl) hydrogen carbonate

(2-hydroxy-3-nonoxy-4,5-dipentylphenyl) hydrogen carbonate (PubChem CID 87860600) has the molecular formula C26H44O5 and a molecular weight of 436.63 g/mol. Its IUPAC name is (2-hydroxy-3-nonoxy-4,5-dipentylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(2-hydroxy-3-nonoxy-4,5-dipentylphenyl) hydrogen carbonate
PubChem CID87860600
Molecular FormulaC26H44O5
Molecular Weight436.63 g/mol
Exact Mass436.32
IUPAC Name(2-hydroxy-3-nonoxy-4,5-dipentylphenyl) hydrogen carbonate
SMILESCCCCCCCCCOc1c(O)c(OC(=O)O)cc(CCCCC)c1CCCCC
InChIInChI=1S/C26H44O5/c1-4-7-10-11-12-13-16-19-30-25-22(18-15-9-6-3)21(17-14-8-5-2)20-23(24(25)27)31-26(28)29/h20,27H,4-19H2,1-3H3,(H,28,29)
InChIKeyYGYVEBGIAYQWIU-UHFFFAOYSA-N
XLogP8.04
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.63
LogP ≤ 58.04
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-4,5-di(nonyl)-3-pentoxyphenyl] hydrogen carbonate
CID 87860062
(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-3-nonoxy-4,5-dipentylphenyl) hydrogen carbonate?
The IUPAC name of (2-hydroxy-3-nonoxy-4,5-dipentylphenyl) hydrogen carbonate (CID 87860600) is (2-hydroxy-3-nonoxy-4,5-dipentylphenyl) hydrogen carbonate.
What is the SMILES notation for (2-hydroxy-3-nonoxy-4,5-dipentylphenyl) hydrogen carbonate?
The canonical SMILES for (2-hydroxy-3-nonoxy-4,5-dipentylphenyl) hydrogen carbonate is CCCCCCCCCOc1c(O)c(OC(=O)O)cc(CCCCC)c1CCCCC.
What is the InChIKey of (2-hydroxy-3-nonoxy-4,5-dipentylphenyl) hydrogen carbonate?
The InChIKey is YGYVEBGIAYQWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O5/c1-4-7-10-11-12-13-16-19-30-25-22(18-15-9-6-3)21(17-14-8-5-2)20-23(24(25)27)31-26(28)29/h20,27H,4-19H2,1-3H3,(H,28,29).
What are the key properties of (2-hydroxy-3-nonoxy-4,5-dipentylphenyl) hydrogen carbonate?
(2-hydroxy-3-nonoxy-4,5-dipentylphenyl) hydrogen carbonate has a molecular weight of 436.63 g/mol, XLogP of 8.04, 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-4,5-dipentylphenyl) hydrogen carbonate is sourced from PubChem (CID 87860600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).