9-tert-butyl-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one

C15H20O2 — CID 43154967

IUPAC9-tert-butyl-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one
SMILESCc1cc2c(c(C(C)(C)C)c1)OCCCC2=O
InChIInChI=1S/C15H20O2/c1-10-8-11-13(16)6-5-7-17-14(11)12(9-10)15(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyGIVZEOGETDMXMI-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.65
Rot. Bonds

About 9-tert-butyl-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one

9-tert-butyl-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one (PubChem CID 43154967) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 9-tert-butyl-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one.

Molecular Properties

Compound Name9-tert-butyl-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one
PubChem CID43154967
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name9-tert-butyl-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one
SMILESCc1cc2c(c(C(C)(C)C)c1)OCCCC2=O
InChIInChI=1S/C15H20O2/c1-10-8-11-13(16)6-5-7-17-14(11)12(9-10)15(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyGIVZEOGETDMXMI-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one?
The IUPAC name of 9-tert-butyl-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one (CID 43154967) is 9-tert-butyl-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one.
What is the SMILES notation for 9-tert-butyl-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one?
The canonical SMILES for 9-tert-butyl-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one is Cc1cc2c(c(C(C)(C)C)c1)OCCCC2=O.
What is the InChIKey of 9-tert-butyl-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one?
The InChIKey is GIVZEOGETDMXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-10-8-11-13(16)6-5-7-17-14(11)12(9-10)15(2,3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of 9-tert-butyl-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one?
9-tert-butyl-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one has a molecular weight of 232.32 g/mol, XLogP of 3.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-one is sourced from PubChem (CID 43154967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).