[5-(2,3-dibutylphenyl)-2,3,4-trimethylphenyl] hydrogen carbonate

C24H32O3 — CID 87300139

IUPAC[5-(2,3-dibutylphenyl)-2,3,4-trimethylphenyl] hydrogen carbonate
SMILESCCCCc1cccc(-c2cc(OC(=O)O)c(C)c(C)c2C)c1CCCC
InChIInChI=1S/C24H32O3/c1-6-8-11-19-12-10-14-21(20(19)13-9-7-2)22-15-23(27-24(25)26)18(5)16(3)17(22)4/h10,12,14-15H,6-9,11,13H2,1-5H3,(H,25,26)
InChIKeyULJYCBGXCUBZTO-UHFFFAOYSA-N
MW368.52 g/mol
LogP7.02
Rot. Bonds8

About [5-(2,3-dibutylphenyl)-2,3,4-trimethylphenyl] hydrogen carbonate

[5-(2,3-dibutylphenyl)-2,3,4-trimethylphenyl] hydrogen carbonate (PubChem CID 87300139) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is [5-(2,3-dibutylphenyl)-2,3,4-trimethylphenyl] hydrogen carbonate.

Molecular Properties

Compound Name[5-(2,3-dibutylphenyl)-2,3,4-trimethylphenyl] hydrogen carbonate
PubChem CID87300139
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Name[5-(2,3-dibutylphenyl)-2,3,4-trimethylphenyl] hydrogen carbonate
SMILESCCCCc1cccc(-c2cc(OC(=O)O)c(C)c(C)c2C)c1CCCC
InChIInChI=1S/C24H32O3/c1-6-8-11-19-12-10-14-21(20(19)13-9-7-2)22-15-23(27-24(25)26)18(5)16(3)17(22)4/h10,12,14-15H,6-9,11,13H2,1-5H3,(H,25,26)
InChIKeyULJYCBGXCUBZTO-UHFFFAOYSA-N
XLogP7.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 57.02
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-dibutyl-4-(2,3-dipropylphenyl)phenyl] hydrogen carbonate
CID 67179302
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
[4-(2,3-dipropylphenyl)-2,3-dipentylphenyl] hydrogen carbonate
CID 67179264
[2,3,4-tributyl-5-(2-ethylphenyl)phenyl] hydrogen carbonate
CID 87300551
[4-(2,3-dipropylphenyl)-2,3-dihexylphenyl] hydrogen carbonate
CID 67178799
[5-(2-butylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate
CID 87300386
(4-butyl-2,3-dimethylphenyl) hydrogen carbonate
CID 67178499
[3-(2-methylphenyl)-2-pentylphenyl] hydrogen carbonate
CID 67181301
(3-butyl-2-hydroxyphenyl) hydrogen carbonate
CID 69349391
[2-hexyl-3-(2-propylphenyl)phenyl] hydrogen carbonate
CID 67181691
[2,3-diheptyl-4-(2-pentylphenyl)phenyl] hydrogen carbonate
CID 67179146

Frequently Asked Questions

What is the IUPAC name of [5-(2,3-dibutylphenyl)-2,3,4-trimethylphenyl] hydrogen carbonate?
The IUPAC name of [5-(2,3-dibutylphenyl)-2,3,4-trimethylphenyl] hydrogen carbonate (CID 87300139) is [5-(2,3-dibutylphenyl)-2,3,4-trimethylphenyl] hydrogen carbonate.
What is the SMILES notation for [5-(2,3-dibutylphenyl)-2,3,4-trimethylphenyl] hydrogen carbonate?
The canonical SMILES for [5-(2,3-dibutylphenyl)-2,3,4-trimethylphenyl] hydrogen carbonate is CCCCc1cccc(-c2cc(OC(=O)O)c(C)c(C)c2C)c1CCCC.
What is the InChIKey of [5-(2,3-dibutylphenyl)-2,3,4-trimethylphenyl] hydrogen carbonate?
The InChIKey is ULJYCBGXCUBZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O3/c1-6-8-11-19-12-10-14-21(20(19)13-9-7-2)22-15-23(27-24(25)26)18(5)16(3)17(22)4/h10,12,14-15H,6-9,11,13H2,1-5H3,(H,25,26).
What are the key properties of [5-(2,3-dibutylphenyl)-2,3,4-trimethylphenyl] hydrogen carbonate?
[5-(2,3-dibutylphenyl)-2,3,4-trimethylphenyl] hydrogen carbonate has a molecular weight of 368.52 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,3-dibutylphenyl)-2,3,4-trimethylphenyl] hydrogen carbonate is sourced from PubChem (CID 87300139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).