[5-(2-butylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate

C26H36O3 — CID 87300386

IUPAC[5-(2-butylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate
SMILESCCCCc1ccccc1-c1cc(OC(=O)O)c(CCC)c(CCC)c1CCC
InChIInChI=1S/C26H36O3/c1-5-9-15-19-16-10-11-17-20(19)24-18-25(29-26(27)28)23(14-8-4)21(12-6-2)22(24)13-7-3/h10-11,16-18H,5-9,12-15H2,1-4H3,(H,27,28)
InChIKeyDEJSTBWJASFFBQ-UHFFFAOYSA-N
MW396.57 g/mol
LogP7.61
Rot. Bonds11

About [5-(2-butylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate

[5-(2-butylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate (PubChem CID 87300386) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is [5-(2-butylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate.

Molecular Properties

Compound Name[5-(2-butylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate
PubChem CID87300386
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Name[5-(2-butylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate
SMILESCCCCc1ccccc1-c1cc(OC(=O)O)c(CCC)c(CCC)c1CCC
InChIInChI=1S/C26H36O3/c1-5-9-15-19-16-10-11-17-20(19)24-18-25(29-26(27)28)23(14-8-4)21(12-6-2)22(24)13-7-3/h10-11,16-18H,5-9,12-15H2,1-4H3,(H,27,28)
InChIKeyDEJSTBWJASFFBQ-UHFFFAOYSA-N
XLogP7.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[2,3,4-tributyl-5-(2-ethylphenyl)phenyl] hydrogen carbonate
CID 87300551
[2,3,4-triethyl-5-(2-hexylphenyl)phenyl] hydrogen carbonate
CID 87299850
[5-(2,3-dimethylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate
CID 87300048
[2,3-diheptyl-4-(2-pentylphenyl)phenyl] hydrogen carbonate
CID 67179146
[2,3-dibutyl-4-(2,3-dipropylphenyl)phenyl] hydrogen carbonate
CID 67179302
[5-(2,3-dibutylphenyl)-2,3,4-trimethylphenyl] hydrogen carbonate
CID 87300139
[2-hexyl-3-(2-propylphenyl)phenyl] hydrogen carbonate
CID 67181691
(2,3,4-tributyl-5-pentylphenyl) hydrogen carbonate
CID 87300418
[4-(2,3-dipropylphenyl)-2,3-dipentylphenyl] hydrogen carbonate
CID 67179264
[4-(2-methylphenyl)-2,3-dipropylphenyl] hydrogen carbonate
CID 67180798
[4-(2,3-dipropylphenyl)-2,3-dihexylphenyl] hydrogen carbonate
CID 67178799
(2-pentylphenyl) hydrogen carbonate
CID 66866102

Frequently Asked Questions

What is the IUPAC name of [5-(2-butylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate?
The IUPAC name of [5-(2-butylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate (CID 87300386) is [5-(2-butylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate.
What is the SMILES notation for [5-(2-butylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate?
The canonical SMILES for [5-(2-butylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate is CCCCc1ccccc1-c1cc(OC(=O)O)c(CCC)c(CCC)c1CCC.
What is the InChIKey of [5-(2-butylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate?
The InChIKey is DEJSTBWJASFFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O3/c1-5-9-15-19-16-10-11-17-20(19)24-18-25(29-26(27)28)23(14-8-4)21(12-6-2)22(24)13-7-3/h10-11,16-18H,5-9,12-15H2,1-4H3,(H,27,28).
What are the key properties of [5-(2-butylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate?
[5-(2-butylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate has a molecular weight of 396.57 g/mol, XLogP of 7.61, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-butylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate is sourced from PubChem (CID 87300386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).