2-tert-butyl-7-ethoxy-4,5,9,10-tetrahydropyrene

C22H26O — CID 15721429

IUPAC2-tert-butyl-7-ethoxy-4,5,9,10-tetrahydropyrene
SMILESCCOc1cc2c3c(c1)CCc1cc(C(C)(C)C)cc(c1-3)CC2
InChIInChI=1S/C22H26O/c1-5-23-19-12-16-8-6-14-10-18(22(2,3)4)11-15-7-9-17(13-19)21(16)20(14)15/h10-13H,5-9H2,1-4H3
InChIKeyNUWHVYHUDBRSCT-UHFFFAOYSA-N
MW306.45 g/mol
LogP5.25
Rot. Bonds2

About 2-tert-butyl-7-ethoxy-4,5,9,10-tetrahydropyrene

2-tert-butyl-7-ethoxy-4,5,9,10-tetrahydropyrene (PubChem CID 15721429) has the molecular formula C22H26O and a molecular weight of 306.45 g/mol. Its IUPAC name is 2-tert-butyl-7-ethoxy-4,5,9,10-tetrahydropyrene.

Molecular Properties

Compound Name2-tert-butyl-7-ethoxy-4,5,9,10-tetrahydropyrene
PubChem CID15721429
Molecular FormulaC22H26O
Molecular Weight306.45 g/mol
Exact Mass306.20
IUPAC Name2-tert-butyl-7-ethoxy-4,5,9,10-tetrahydropyrene
SMILESCCOc1cc2c3c(c1)CCc1cc(C(C)(C)C)cc(c1-3)CC2
InChIInChI=1S/C22H26O/c1-5-23-19-12-16-8-6-14-10-18(22(2,3)4)11-15-7-9-17(13-19)21(16)20(14)15/h10-13H,5-9H2,1-4H3
InChIKeyNUWHVYHUDBRSCT-UHFFFAOYSA-N
XLogP5.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-ethoxy-4,5,9,10-tetrahydropyrene?
The IUPAC name of 2-tert-butyl-7-ethoxy-4,5,9,10-tetrahydropyrene (CID 15721429) is 2-tert-butyl-7-ethoxy-4,5,9,10-tetrahydropyrene.
What is the SMILES notation for 2-tert-butyl-7-ethoxy-4,5,9,10-tetrahydropyrene?
The canonical SMILES for 2-tert-butyl-7-ethoxy-4,5,9,10-tetrahydropyrene is CCOc1cc2c3c(c1)CCc1cc(C(C)(C)C)cc(c1-3)CC2.
What is the InChIKey of 2-tert-butyl-7-ethoxy-4,5,9,10-tetrahydropyrene?
The InChIKey is NUWHVYHUDBRSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O/c1-5-23-19-12-16-8-6-14-10-18(22(2,3)4)11-15-7-9-17(13-19)21(16)20(14)15/h10-13H,5-9H2,1-4H3.
What are the key properties of 2-tert-butyl-7-ethoxy-4,5,9,10-tetrahydropyrene?
2-tert-butyl-7-ethoxy-4,5,9,10-tetrahydropyrene has a molecular weight of 306.45 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-ethoxy-4,5,9,10-tetrahydropyrene is sourced from PubChem (CID 15721429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).