[2-(3-tert-butylphenyl)-3-methylphenyl] hydrogen carbonate

C18H20O3 — CID 150763593

IUPAC[2-(3-tert-butylphenyl)-3-methylphenyl] hydrogen carbonate
SMILESCc1cccc(OC(=O)O)c1-c1cccc(C(C)(C)C)c1
InChIInChI=1S/C18H20O3/c1-12-7-5-10-15(21-17(19)20)16(12)13-8-6-9-14(11-13)18(2,3)4/h5-11H,1-4H3,(H,19,20)
InChIKeyJYIQQTVRYPEIJE-UHFFFAOYSA-N
MW284.36 g/mol
LogP5.02
Rot. Bonds2

About [2-(3-tert-butylphenyl)-3-methylphenyl] hydrogen carbonate

[2-(3-tert-butylphenyl)-3-methylphenyl] hydrogen carbonate (PubChem CID 150763593) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is [2-(3-tert-butylphenyl)-3-methylphenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-(3-tert-butylphenyl)-3-methylphenyl] hydrogen carbonate
PubChem CID150763593
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name[2-(3-tert-butylphenyl)-3-methylphenyl] hydrogen carbonate
SMILESCc1cccc(OC(=O)O)c1-c1cccc(C(C)(C)C)c1
InChIInChI=1S/C18H20O3/c1-12-7-5-10-15(21-17(19)20)16(12)13-8-6-9-14(11-13)18(2,3)4/h5-11H,1-4H3,(H,19,20)
InChIKeyJYIQQTVRYPEIJE-UHFFFAOYSA-N
XLogP5.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.36
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-tert-butylphenyl)-3-methylphenyl] hydrogen carbonate?
The IUPAC name of [2-(3-tert-butylphenyl)-3-methylphenyl] hydrogen carbonate (CID 150763593) is [2-(3-tert-butylphenyl)-3-methylphenyl] hydrogen carbonate.
What is the SMILES notation for [2-(3-tert-butylphenyl)-3-methylphenyl] hydrogen carbonate?
The canonical SMILES for [2-(3-tert-butylphenyl)-3-methylphenyl] hydrogen carbonate is Cc1cccc(OC(=O)O)c1-c1cccc(C(C)(C)C)c1.
What is the InChIKey of [2-(3-tert-butylphenyl)-3-methylphenyl] hydrogen carbonate?
The InChIKey is JYIQQTVRYPEIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-12-7-5-10-15(21-17(19)20)16(12)13-8-6-9-14(11-13)18(2,3)4/h5-11H,1-4H3,(H,19,20).
What are the key properties of [2-(3-tert-butylphenyl)-3-methylphenyl] hydrogen carbonate?
[2-(3-tert-butylphenyl)-3-methylphenyl] hydrogen carbonate has a molecular weight of 284.36 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-tert-butylphenyl)-3-methylphenyl] hydrogen carbonate is sourced from PubChem (CID 150763593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).