4,4,7-trimethyl-1,3-dihydro-2-benzoxepin-5-one

C13H16O2 — CID 134205876

IUPAC4,4,7-trimethyl-1,3-dihydro-2-benzoxepin-5-one
SMILESCc1ccc2c(c1)C(=O)C(C)(C)COC2
InChIInChI=1S/C13H16O2/c1-9-4-5-10-7-15-8-13(2,3)12(14)11(10)6-9/h4-6H,7-8H2,1-3H3
InChIKeySLZLWHKZWLBDHK-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.73
Rot. Bonds

About 4,4,7-trimethyl-1,3-dihydro-2-benzoxepin-5-one

4,4,7-trimethyl-1,3-dihydro-2-benzoxepin-5-one (PubChem CID 134205876) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 4,4,7-trimethyl-1,3-dihydro-2-benzoxepin-5-one.

Molecular Properties

Compound Name4,4,7-trimethyl-1,3-dihydro-2-benzoxepin-5-one
PubChem CID134205876
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name4,4,7-trimethyl-1,3-dihydro-2-benzoxepin-5-one
SMILESCc1ccc2c(c1)C(=O)C(C)(C)COC2
InChIInChI=1S/C13H16O2/c1-9-4-5-10-7-15-8-13(2,3)12(14)11(10)6-9/h4-6H,7-8H2,1-3H3
InChIKeySLZLWHKZWLBDHK-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,4,7-trimethyl-1,3-dihydro-2-benzoxepin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4,7-trimethyl-1,3-dihydro-2-benzoxepin-5-one?
The IUPAC name of 4,4,7-trimethyl-1,3-dihydro-2-benzoxepin-5-one (CID 134205876) is 4,4,7-trimethyl-1,3-dihydro-2-benzoxepin-5-one.
What is the SMILES notation for 4,4,7-trimethyl-1,3-dihydro-2-benzoxepin-5-one?
The canonical SMILES for 4,4,7-trimethyl-1,3-dihydro-2-benzoxepin-5-one is Cc1ccc2c(c1)C(=O)C(C)(C)COC2.
What is the InChIKey of 4,4,7-trimethyl-1,3-dihydro-2-benzoxepin-5-one?
The InChIKey is SLZLWHKZWLBDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-9-4-5-10-7-15-8-13(2,3)12(14)11(10)6-9/h4-6H,7-8H2,1-3H3.
What are the key properties of 4,4,7-trimethyl-1,3-dihydro-2-benzoxepin-5-one?
4,4,7-trimethyl-1,3-dihydro-2-benzoxepin-5-one has a molecular weight of 204.27 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,7-trimethyl-1,3-dihydro-2-benzoxepin-5-one is sourced from PubChem (CID 134205876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).