(2,3,4-tributyl-5-pentylphenyl) hydrogen carbonate

C24H40O3 — CID 87300418

IUPAC(2,3,4-tributyl-5-pentylphenyl) hydrogen carbonate
SMILESCCCCCc1cc(OC(=O)O)c(CCCC)c(CCCC)c1CCCC
InChIInChI=1S/C24H40O3/c1-5-9-13-14-19-18-23(27-24(25)26)22(17-12-8-4)21(16-11-7-3)20(19)15-10-6-2/h18H,5-17H2,1-4H3,(H,25,26)
InChIKeyJRPNYAGYYLBUBD-UHFFFAOYSA-N
MW376.58 g/mol
LogP7.50
Rot. Bonds14

About (2,3,4-tributyl-5-pentylphenyl) hydrogen carbonate

(2,3,4-tributyl-5-pentylphenyl) hydrogen carbonate (PubChem CID 87300418) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is (2,3,4-tributyl-5-pentylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(2,3,4-tributyl-5-pentylphenyl) hydrogen carbonate
PubChem CID87300418
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Name(2,3,4-tributyl-5-pentylphenyl) hydrogen carbonate
SMILESCCCCCc1cc(OC(=O)O)c(CCCC)c(CCCC)c1CCCC
InChIInChI=1S/C24H40O3/c1-5-9-13-14-19-18-23(27-24(25)26)22(17-12-8-4)21(16-11-7-3)20(19)15-10-6-2/h18H,5-17H2,1-4H3,(H,25,26)
InChIKeyJRPNYAGYYLBUBD-UHFFFAOYSA-N
XLogP7.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 57.50
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

(4-ethyl-2,3-diheptylphenyl) hydrogen carbonate
CID 67178892
(5-butyl-3,4-diethyl-2-hydroxyphenyl) hydrogen carbonate
CID 87876141
1,2,3,4-tetradodecyl-5-hydroperoxybenzene
CID 18694916
(2-hydroxy-3-nonoxy-4,5-dipentylphenyl) hydrogen carbonate
CID 87860600
[2-hydroxy-4,5-di(nonyl)-3-pentoxyphenyl] hydrogen carbonate
CID 87860062
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
[2,3,4-tributyl-5-(2-ethylphenyl)phenyl] hydrogen carbonate
CID 87300551
[5-(2-butylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate
CID 87300386
(2-pentylphenyl) hydrogen carbonate
CID 66866102
(2,3,4-triethyl-5-propylphenyl) hydrogen carbonate
CID 87299833
(3-methyl-2-octylphenyl) hydrogen carbonate
CID 67179564

Frequently Asked Questions

What is the IUPAC name of (2,3,4-tributyl-5-pentylphenyl) hydrogen carbonate?
The IUPAC name of (2,3,4-tributyl-5-pentylphenyl) hydrogen carbonate (CID 87300418) is (2,3,4-tributyl-5-pentylphenyl) hydrogen carbonate.
What is the SMILES notation for (2,3,4-tributyl-5-pentylphenyl) hydrogen carbonate?
The canonical SMILES for (2,3,4-tributyl-5-pentylphenyl) hydrogen carbonate is CCCCCc1cc(OC(=O)O)c(CCCC)c(CCCC)c1CCCC.
What is the InChIKey of (2,3,4-tributyl-5-pentylphenyl) hydrogen carbonate?
The InChIKey is JRPNYAGYYLBUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O3/c1-5-9-13-14-19-18-23(27-24(25)26)22(17-12-8-4)21(16-11-7-3)20(19)15-10-6-2/h18H,5-17H2,1-4H3,(H,25,26).
What are the key properties of (2,3,4-tributyl-5-pentylphenyl) hydrogen carbonate?
(2,3,4-tributyl-5-pentylphenyl) hydrogen carbonate has a molecular weight of 376.58 g/mol, XLogP of 7.50, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4-tributyl-5-pentylphenyl) hydrogen carbonate is sourced from PubChem (CID 87300418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).