(2,6-ditert-butyl-4-methylphenyl) 2-phenylpent-4-enoate

C26H34O2 — CID 42601243

IUPAC(2,6-ditert-butyl-4-methylphenyl) 2-phenylpent-4-enoate
SMILESC=CCC(C(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C)c1ccccc1
InChIInChI=1S/C26H34O2/c1-9-13-20(19-14-11-10-12-15-19)24(27)28-23-21(25(3,4)5)16-18(2)17-22(23)26(6,7)8/h9-12,14-17,20H,1,13H2,2-8H3
InChIKeySAEJPSXEKKDITN-UHFFFAOYSA-N
MW378.56 g/mol
LogP6.86
Rot. Bonds5

About (2,6-ditert-butyl-4-methylphenyl) 2-phenylpent-4-enoate

(2,6-ditert-butyl-4-methylphenyl) 2-phenylpent-4-enoate (PubChem CID 42601243) has the molecular formula C26H34O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylphenyl) 2-phenylpent-4-enoate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methylphenyl) 2-phenylpent-4-enoate
PubChem CID42601243
Molecular FormulaC26H34O2
Molecular Weight378.56 g/mol
Exact Mass378.26
IUPAC Name(2,6-ditert-butyl-4-methylphenyl) 2-phenylpent-4-enoate
SMILESC=CCC(C(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C)c1ccccc1
InChIInChI=1S/C26H34O2/c1-9-13-20(19-14-11-10-12-15-19)24(27)28-23-21(25(3,4)5)16-18(2)17-22(23)26(6,7)8/h9-12,14-17,20H,1,13H2,2-8H3
InChIKeySAEJPSXEKKDITN-UHFFFAOYSA-N
XLogP6.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 43046
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CID 60997
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CID 61434
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CID 77897
CID 77897
CID 109058
CID 109058
CID 5805243
CID 5805243
CID 10907737
CID 10907737
CID 18539736
CID 18539736
CID 76739
CID 76739
CID 107342
CID 107342
CID 3791643
CID 3791643

Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methylphenyl) 2-phenylpent-4-enoate?
The IUPAC name of (2,6-ditert-butyl-4-methylphenyl) 2-phenylpent-4-enoate (CID 42601243) is (2,6-ditert-butyl-4-methylphenyl) 2-phenylpent-4-enoate.
What is the SMILES notation for (2,6-ditert-butyl-4-methylphenyl) 2-phenylpent-4-enoate?
The canonical SMILES for (2,6-ditert-butyl-4-methylphenyl) 2-phenylpent-4-enoate is C=CCC(C(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C)c1ccccc1.
What is the InChIKey of (2,6-ditert-butyl-4-methylphenyl) 2-phenylpent-4-enoate?
The InChIKey is SAEJPSXEKKDITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O2/c1-9-13-20(19-14-11-10-12-15-19)24(27)28-23-21(25(3,4)5)16-18(2)17-22(23)26(6,7)8/h9-12,14-17,20H,1,13H2,2-8H3.
What are the key properties of (2,6-ditert-butyl-4-methylphenyl) 2-phenylpent-4-enoate?
(2,6-ditert-butyl-4-methylphenyl) 2-phenylpent-4-enoate has a molecular weight of 378.56 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methylphenyl) 2-phenylpent-4-enoate is sourced from PubChem (CID 42601243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).