tert-butyl 2-(4-tert-butylphenyl)-3-cyclohex-3-en-1-ylpropanoate

C23H34O2 — CID 166440121

IUPACtert-butyl 2-(4-tert-butylphenyl)-3-cyclohex-3-en-1-ylpropanoate
SMILESCC(C)(C)OC(=O)C(CC1CC=CCC1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H34O2/c1-22(2,3)19-14-12-18(13-15-19)20(21(24)25-23(4,5)6)16-17-10-8-7-9-11-17/h7-8,12-15,17,20H,9-11,16H2,1-6H3
InChIKeyGSGBSULWMQUPEP-UHFFFAOYSA-N
MW342.52 g/mol
LogP6.16
Rot. Bonds4

About tert-butyl 2-(4-tert-butylphenyl)-3-cyclohex-3-en-1-ylpropanoate

tert-butyl 2-(4-tert-butylphenyl)-3-cyclohex-3-en-1-ylpropanoate (PubChem CID 166440121) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is tert-butyl 2-(4-tert-butylphenyl)-3-cyclohex-3-en-1-ylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-(4-tert-butylphenyl)-3-cyclohex-3-en-1-ylpropanoate
PubChem CID166440121
Molecular FormulaC23H34O2
Molecular Weight342.52 g/mol
Exact Mass342.26
IUPAC Nametert-butyl 2-(4-tert-butylphenyl)-3-cyclohex-3-en-1-ylpropanoate
SMILESCC(C)(C)OC(=O)C(CC1CC=CCC1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H34O2/c1-22(2,3)19-14-12-18(13-15-19)20(21(24)25-23(4,5)6)16-17-10-8-7-9-11-17/h7-8,12-15,17,20H,9-11,16H2,1-6H3
InChIKeyGSGBSULWMQUPEP-UHFFFAOYSA-N
XLogP6.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-tert-butylphenyl)-3-cyclohex-3-en-1-ylpropanoate?
The IUPAC name of tert-butyl 2-(4-tert-butylphenyl)-3-cyclohex-3-en-1-ylpropanoate (CID 166440121) is tert-butyl 2-(4-tert-butylphenyl)-3-cyclohex-3-en-1-ylpropanoate.
What is the SMILES notation for tert-butyl 2-(4-tert-butylphenyl)-3-cyclohex-3-en-1-ylpropanoate?
The canonical SMILES for tert-butyl 2-(4-tert-butylphenyl)-3-cyclohex-3-en-1-ylpropanoate is CC(C)(C)OC(=O)C(CC1CC=CCC1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-(4-tert-butylphenyl)-3-cyclohex-3-en-1-ylpropanoate?
The InChIKey is GSGBSULWMQUPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O2/c1-22(2,3)19-14-12-18(13-15-19)20(21(24)25-23(4,5)6)16-17-10-8-7-9-11-17/h7-8,12-15,17,20H,9-11,16H2,1-6H3.
What are the key properties of tert-butyl 2-(4-tert-butylphenyl)-3-cyclohex-3-en-1-ylpropanoate?
tert-butyl 2-(4-tert-butylphenyl)-3-cyclohex-3-en-1-ylpropanoate has a molecular weight of 342.52 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-tert-butylphenyl)-3-cyclohex-3-en-1-ylpropanoate is sourced from PubChem (CID 166440121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).