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

C24H32O3 — CID 87300048

IUPAC[5-(2,3-dimethylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate
SMILESCCCc1c(OC(=O)O)cc(-c2cccc(C)c2C)c(CCC)c1CCC
InChIInChI=1S/C24H32O3/c1-6-10-19-20(11-7-2)22(18-14-9-13-16(4)17(18)5)15-23(27-24(25)26)21(19)12-8-3/h9,13-15H,6-8,10-12H2,1-5H3,(H,25,26)
InChIKeyZXSPKYTYVZEEAN-UHFFFAOYSA-N
MW368.52 g/mol
LogP6.88
Rot. Bonds8

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

[5-(2,3-dimethylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate (PubChem CID 87300048) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is [5-(2,3-dimethylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate.

Molecular Properties

Compound Name[5-(2,3-dimethylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate
PubChem CID87300048
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Name[5-(2,3-dimethylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate
SMILESCCCc1c(OC(=O)O)cc(-c2cccc(C)c2C)c(CCC)c1CCC
InChIInChI=1S/C24H32O3/c1-6-10-19-20(11-7-2)22(18-14-9-13-16(4)17(18)5)15-23(27-24(25)26)21(19)12-8-3/h9,13-15H,6-8,10-12H2,1-5H3,(H,25,26)
InChIKeyZXSPKYTYVZEEAN-UHFFFAOYSA-N
XLogP6.88
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 ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(2,3-dimethylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate?
The IUPAC name of [5-(2,3-dimethylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate (CID 87300048) is [5-(2,3-dimethylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate.
What is the SMILES notation for [5-(2,3-dimethylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate?
The canonical SMILES for [5-(2,3-dimethylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate is CCCc1c(OC(=O)O)cc(-c2cccc(C)c2C)c(CCC)c1CCC.
What is the InChIKey of [5-(2,3-dimethylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate?
The InChIKey is ZXSPKYTYVZEEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O3/c1-6-10-19-20(11-7-2)22(18-14-9-13-16(4)17(18)5)15-23(27-24(25)26)21(19)12-8-3/h9,13-15H,6-8,10-12H2,1-5H3,(H,25,26).
What are the key properties of [5-(2,3-dimethylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate?
[5-(2,3-dimethylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate has a molecular weight of 368.52 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,3-dimethylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate is sourced from PubChem (CID 87300048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).