(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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Related Compounds

2-acetyloxy-3,5-ditert-butylbenzoic acid
CID 15219417
1-tert-butylcoronene
CID 23533016
[2,4-ditert-butyl-6-(2-methylprop-1-enyl)phenyl] acetate
CID 59708783
2,7-ditert-butylpyrene;ethane
CID 161091366
4,9,16-tritert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1,3,5,7,9,11,13(18),14,16-nonaene
CID 59845242
[4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9,10-dibromoanthracen-2-yl]-2,6-ditert-butylphenyl] acetate
CID 177478950
2-(8-bromo-2,7-ditert-butylpyren-4-yl)-2-oxoacetaldehyde
CID 174958915
7-tert-butyl-1,3-dimethylpyrene
CID 10446723
7-tert-butyl-1-[(7-tert-butylpyren-1-yl)methyl]pyrene
CID 177442206
[4-tert-butyl-2,6-di(propan-2-yl)phenyl] acetate
CID 613069
(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl) acetate
CID 139138704
(2,6-ditert-butyl-4-thiophen-3-ylphenyl) acetate
CID 102013088

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).