4-tert-butyl-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one

C15H18O2 — CID 53312472

IUPAC4-tert-butyl-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one
SMILESCC(C)(C)c1cc2c(c3c1OCC3)C(=O)CC2
InChIInChI=1S/C15H18O2/c1-15(2,3)11-8-9-4-5-12(16)13(9)10-6-7-17-14(10)11/h8H,4-7H2,1-3H3
InChIKeyMOOKIMCLRXPHQS-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.05
Rot. Bonds

About 4-tert-butyl-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one

4-tert-butyl-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one (PubChem CID 53312472) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-tert-butyl-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one.

Molecular Properties

Compound Name4-tert-butyl-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one
PubChem CID53312472
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name4-tert-butyl-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one
SMILESCC(C)(C)c1cc2c(c3c1OCC3)C(=O)CC2
InChIInChI=1S/C15H18O2/c1-15(2,3)11-8-9-4-5-12(16)13(9)10-6-7-17-14(10)11/h8H,4-7H2,1-3H3
InChIKeyMOOKIMCLRXPHQS-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one?
The IUPAC name of 4-tert-butyl-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one (CID 53312472) is 4-tert-butyl-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one.
What is the SMILES notation for 4-tert-butyl-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one?
The canonical SMILES for 4-tert-butyl-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one is CC(C)(C)c1cc2c(c3c1OCC3)C(=O)CC2.
What is the InChIKey of 4-tert-butyl-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one?
The InChIKey is MOOKIMCLRXPHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-15(2,3)11-8-9-4-5-12(16)13(9)10-6-7-17-14(10)11/h8H,4-7H2,1-3H3.
What are the key properties of 4-tert-butyl-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one?
4-tert-butyl-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one has a molecular weight of 230.31 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-one is sourced from PubChem (CID 53312472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).