[2,3,4-triethyl-5-(2-hexylphenyl)phenyl] hydrogen carbonate

C25H34O3 — CID 87299850

IUPAC[2,3,4-triethyl-5-(2-hexylphenyl)phenyl] hydrogen carbonate
SMILESCCCCCCc1ccccc1-c1cc(OC(=O)O)c(CC)c(CC)c1CC
InChIInChI=1S/C25H34O3/c1-5-9-10-11-14-18-15-12-13-16-22(18)23-17-24(28-25(26)27)21(8-4)19(6-2)20(23)7-3/h12-13,15-17H,5-11,14H2,1-4H3,(H,26,27)
InChIKeyPHZIBJKBRZZPOH-UHFFFAOYSA-N
MW382.54 g/mol
LogP7.22
Rot. Bonds10

About [2,3,4-triethyl-5-(2-hexylphenyl)phenyl] hydrogen carbonate

[2,3,4-triethyl-5-(2-hexylphenyl)phenyl] hydrogen carbonate (PubChem CID 87299850) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is [2,3,4-triethyl-5-(2-hexylphenyl)phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2,3,4-triethyl-5-(2-hexylphenyl)phenyl] hydrogen carbonate
PubChem CID87299850
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name[2,3,4-triethyl-5-(2-hexylphenyl)phenyl] hydrogen carbonate
SMILESCCCCCCc1ccccc1-c1cc(OC(=O)O)c(CC)c(CC)c1CC
InChIInChI=1S/C25H34O3/c1-5-9-10-11-14-18-15-12-13-16-22(18)23-17-24(28-25(26)27)21(8-4)19(6-2)20(23)7-3/h12-13,15-17H,5-11,14H2,1-4H3,(H,26,27)
InChIKeyPHZIBJKBRZZPOH-UHFFFAOYSA-N
XLogP7.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

[5-(2-butylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate
CID 87300386
[2,3,4-tributyl-5-(2-ethylphenyl)phenyl] hydrogen carbonate
CID 87300551
[2,3-diheptyl-4-(2-pentylphenyl)phenyl] hydrogen carbonate
CID 67179146
[2-hexyl-3-(2-propylphenyl)phenyl] hydrogen carbonate
CID 67181691
(2-pentylphenyl) hydrogen carbonate
CID 66866102
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
(3-pentadecyl-2-phenylphenyl) hydrogen carbonate
CID 151877848
[5-(2,3-dibutylphenyl)-2,3,4-trimethylphenyl] hydrogen carbonate
CID 87300139
carbonic acid;1-hexyl-2-phenylbenzene
CID 67180533
(2,3,4-triethyl-5-propylphenyl) hydrogen carbonate
CID 87299833
carboxy hydrogen carbonate;1,2-dioctylbenzene
CID 157253642

Frequently Asked Questions

What is the IUPAC name of [2,3,4-triethyl-5-(2-hexylphenyl)phenyl] hydrogen carbonate?
The IUPAC name of [2,3,4-triethyl-5-(2-hexylphenyl)phenyl] hydrogen carbonate (CID 87299850) is [2,3,4-triethyl-5-(2-hexylphenyl)phenyl] hydrogen carbonate.
What is the SMILES notation for [2,3,4-triethyl-5-(2-hexylphenyl)phenyl] hydrogen carbonate?
The canonical SMILES for [2,3,4-triethyl-5-(2-hexylphenyl)phenyl] hydrogen carbonate is CCCCCCc1ccccc1-c1cc(OC(=O)O)c(CC)c(CC)c1CC.
What is the InChIKey of [2,3,4-triethyl-5-(2-hexylphenyl)phenyl] hydrogen carbonate?
The InChIKey is PHZIBJKBRZZPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O3/c1-5-9-10-11-14-18-15-12-13-16-22(18)23-17-24(28-25(26)27)21(8-4)19(6-2)20(23)7-3/h12-13,15-17H,5-11,14H2,1-4H3,(H,26,27).
What are the key properties of [2,3,4-triethyl-5-(2-hexylphenyl)phenyl] hydrogen carbonate?
[2,3,4-triethyl-5-(2-hexylphenyl)phenyl] hydrogen carbonate has a molecular weight of 382.54 g/mol, XLogP of 7.22, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4-triethyl-5-(2-hexylphenyl)phenyl] hydrogen carbonate is sourced from PubChem (CID 87299850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).