pyren-4-ylmethyl 2-tert-butyl-2,3,3-trimethylbutanoate

C28H32O2 — CID 134342747

IUPACpyren-4-ylmethyl 2-tert-butyl-2,3,3-trimethylbutanoate
SMILESCC(C)(C)C(C)(C(=O)OCc1cc2cccc3ccc4cccc1c4c32)C(C)(C)C
InChIInChI=1S/C28H32O2/c1-26(2,3)28(7,27(4,5)6)25(29)30-17-21-16-20-12-8-10-18-14-15-19-11-9-13-22(21)24(19)23(18)20/h8-16H,17H2,1-7H3
InChIKeyNZMSBOKMQLQLQI-UHFFFAOYSA-N
MW400.56 g/mol
LogP7.73
Rot. Bonds3

About pyren-4-ylmethyl 2-tert-butyl-2,3,3-trimethylbutanoate

pyren-4-ylmethyl 2-tert-butyl-2,3,3-trimethylbutanoate (PubChem CID 134342747) has the molecular formula C28H32O2 and a molecular weight of 400.56 g/mol. Its IUPAC name is pyren-4-ylmethyl 2-tert-butyl-2,3,3-trimethylbutanoate.

Molecular Properties

Compound Namepyren-4-ylmethyl 2-tert-butyl-2,3,3-trimethylbutanoate
PubChem CID134342747
Molecular FormulaC28H32O2
Molecular Weight400.56 g/mol
Exact Mass400.24
IUPAC Namepyren-4-ylmethyl 2-tert-butyl-2,3,3-trimethylbutanoate
SMILESCC(C)(C)C(C)(C(=O)OCc1cc2cccc3ccc4cccc1c4c32)C(C)(C)C
InChIInChI=1S/C28H32O2/c1-26(2,3)28(7,27(4,5)6)25(29)30-17-21-16-20-12-8-10-18-14-15-19-11-9-13-22(21)24(19)23(18)20/h8-16H,17H2,1-7H3
InChIKeyNZMSBOKMQLQLQI-UHFFFAOYSA-N
XLogP7.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyren-4-ylmethyl 2-tert-butyl-2,3,3-trimethylbutanoate?
The IUPAC name of pyren-4-ylmethyl 2-tert-butyl-2,3,3-trimethylbutanoate (CID 134342747) is pyren-4-ylmethyl 2-tert-butyl-2,3,3-trimethylbutanoate.
What is the SMILES notation for pyren-4-ylmethyl 2-tert-butyl-2,3,3-trimethylbutanoate?
The canonical SMILES for pyren-4-ylmethyl 2-tert-butyl-2,3,3-trimethylbutanoate is CC(C)(C)C(C)(C(=O)OCc1cc2cccc3ccc4cccc1c4c32)C(C)(C)C.
What is the InChIKey of pyren-4-ylmethyl 2-tert-butyl-2,3,3-trimethylbutanoate?
The InChIKey is NZMSBOKMQLQLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O2/c1-26(2,3)28(7,27(4,5)6)25(29)30-17-21-16-20-12-8-10-18-14-15-19-11-9-13-22(21)24(19)23(18)20/h8-16H,17H2,1-7H3.
What are the key properties of pyren-4-ylmethyl 2-tert-butyl-2,3,3-trimethylbutanoate?
pyren-4-ylmethyl 2-tert-butyl-2,3,3-trimethylbutanoate has a molecular weight of 400.56 g/mol, XLogP of 7.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyren-4-ylmethyl 2-tert-butyl-2,3,3-trimethylbutanoate is sourced from PubChem (CID 134342747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).