(2,7-ditert-butylpyren-1-yl) acetate

C26H28O2 — CID 102214859

IUPAC(2,7-ditert-butylpyren-1-yl) acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc2ccc3cc(C(C)(C)C)cc4ccc1c2c34
InChIInChI=1S/C26H28O2/c1-15(27)28-24-20-11-10-17-13-19(25(2,3)4)12-16-8-9-18(23(20)22(16)17)14-21(24)26(5,6)7/h8-14H,1-7H3
InChIKeyXERHESYIMNHJTP-UHFFFAOYSA-N
MW372.51 g/mol
LogP7.10
Rot. Bonds1

About (2,7-ditert-butylpyren-1-yl) acetate

(2,7-ditert-butylpyren-1-yl) acetate (PubChem CID 102214859) has the molecular formula C26H28O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is (2,7-ditert-butylpyren-1-yl) acetate.

Molecular Properties

Compound Name(2,7-ditert-butylpyren-1-yl) acetate
PubChem CID102214859
Molecular FormulaC26H28O2
Molecular Weight372.51 g/mol
Exact Mass372.21
IUPAC Name(2,7-ditert-butylpyren-1-yl) acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc2ccc3cc(C(C)(C)C)cc4ccc1c2c34
InChIInChI=1S/C26H28O2/c1-15(27)28-24-20-11-10-17-13-19(25(2,3)4)12-16-8-9-18(23(20)22(16)17)14-21(24)26(5,6)7/h8-14H,1-7H3
InChIKeyXERHESYIMNHJTP-UHFFFAOYSA-N
XLogP7.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,7-ditert-butylpyren-1-yl) acetate?
The IUPAC name of (2,7-ditert-butylpyren-1-yl) acetate (CID 102214859) is (2,7-ditert-butylpyren-1-yl) acetate.
What is the SMILES notation for (2,7-ditert-butylpyren-1-yl) acetate?
The canonical SMILES for (2,7-ditert-butylpyren-1-yl) acetate is CC(=O)Oc1c(C(C)(C)C)cc2ccc3cc(C(C)(C)C)cc4ccc1c2c34.
What is the InChIKey of (2,7-ditert-butylpyren-1-yl) acetate?
The InChIKey is XERHESYIMNHJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O2/c1-15(27)28-24-20-11-10-17-13-19(25(2,3)4)12-16-8-9-18(23(20)22(16)17)14-21(24)26(5,6)7/h8-14H,1-7H3.
What are the key properties of (2,7-ditert-butylpyren-1-yl) acetate?
(2,7-ditert-butylpyren-1-yl) acetate has a molecular weight of 372.51 g/mol, XLogP of 7.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,7-ditert-butylpyren-1-yl) acetate is sourced from PubChem (CID 102214859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).