[2-hexyl-3-(2-propylphenyl)phenyl] hydrogen carbonate

C22H28O3 — CID 67181691

IUPAC[2-hexyl-3-(2-propylphenyl)phenyl] hydrogen carbonate
SMILESCCCCCCc1c(OC(=O)O)cccc1-c1ccccc1CCC
InChIInChI=1S/C22H28O3/c1-3-5-6-7-14-20-19(15-10-16-21(20)25-22(23)24)18-13-9-8-12-17(18)11-4-2/h8-10,12-13,15-16H,3-7,11,14H2,1-2H3,(H,23,24)
InChIKeyCBOYQACCSFOBPU-UHFFFAOYSA-N
MW340.46 g/mol
LogP6.49
Rot. Bonds9

About [2-hexyl-3-(2-propylphenyl)phenyl] hydrogen carbonate

[2-hexyl-3-(2-propylphenyl)phenyl] hydrogen carbonate (PubChem CID 67181691) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is [2-hexyl-3-(2-propylphenyl)phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-hexyl-3-(2-propylphenyl)phenyl] hydrogen carbonate
PubChem CID67181691
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name[2-hexyl-3-(2-propylphenyl)phenyl] hydrogen carbonate
SMILESCCCCCCc1c(OC(=O)O)cccc1-c1ccccc1CCC
InChIInChI=1S/C22H28O3/c1-3-5-6-7-14-20-19(15-10-16-21(20)25-22(23)24)18-13-9-8-12-17(18)11-4-2/h8-10,12-13,15-16H,3-7,11,14H2,1-2H3,(H,23,24)
InChIKeyCBOYQACCSFOBPU-UHFFFAOYSA-N
XLogP6.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 56.49
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

[2,3-diheptyl-4-(2-pentylphenyl)phenyl] hydrogen carbonate
CID 67179146
[3-(2-methylphenyl)-2-pentylphenyl] hydrogen carbonate
CID 67181301
[4-(2,3-dipropylphenyl)-2,3-dihexylphenyl] hydrogen carbonate
CID 67178799
methyl 2-(3-carboxyoxy-2-dodecylphenyl)benzoate
CID 150947943
[4-(2,3-dipropylphenyl)-2,3-dipentylphenyl] hydrogen carbonate
CID 67179264
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
[2,3-dibutyl-4-(2,3-dipropylphenyl)phenyl] hydrogen carbonate
CID 67179302
(3-methyl-2-octylphenyl) hydrogen carbonate
CID 67179564
[2,3,4-triethyl-5-(2-hexylphenyl)phenyl] hydrogen carbonate
CID 87299850
(2-pentylphenyl) hydrogen carbonate
CID 66866102
(3-pentadecyl-2-phenylphenyl) hydrogen carbonate
CID 151877848

Frequently Asked Questions

What is the IUPAC name of [2-hexyl-3-(2-propylphenyl)phenyl] hydrogen carbonate?
The IUPAC name of [2-hexyl-3-(2-propylphenyl)phenyl] hydrogen carbonate (CID 67181691) is [2-hexyl-3-(2-propylphenyl)phenyl] hydrogen carbonate.
What is the SMILES notation for [2-hexyl-3-(2-propylphenyl)phenyl] hydrogen carbonate?
The canonical SMILES for [2-hexyl-3-(2-propylphenyl)phenyl] hydrogen carbonate is CCCCCCc1c(OC(=O)O)cccc1-c1ccccc1CCC.
What is the InChIKey of [2-hexyl-3-(2-propylphenyl)phenyl] hydrogen carbonate?
The InChIKey is CBOYQACCSFOBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3/c1-3-5-6-7-14-20-19(15-10-16-21(20)25-22(23)24)18-13-9-8-12-17(18)11-4-2/h8-10,12-13,15-16H,3-7,11,14H2,1-2H3,(H,23,24).
What are the key properties of [2-hexyl-3-(2-propylphenyl)phenyl] hydrogen carbonate?
[2-hexyl-3-(2-propylphenyl)phenyl] hydrogen carbonate has a molecular weight of 340.46 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hexyl-3-(2-propylphenyl)phenyl] hydrogen carbonate is sourced from PubChem (CID 67181691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).