1,1,5,5-tetramethyl-3-benzoxepine-2,4-dione

C14H16O3 — CID 24972718

IUPAC1,1,5,5-tetramethyl-3-benzoxepine-2,4-dione
SMILESCC1(C)C(=O)OC(=O)C(C)(C)c2ccccc21
InChIInChI=1S/C14H16O3/c1-13(2)9-7-5-6-8-10(9)14(3,4)12(16)17-11(13)15/h5-8H,1-4H3
InChIKeyQTNIAFHNNGAWQV-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.33
Rot. Bonds

About 1,1,5,5-tetramethyl-3-benzoxepine-2,4-dione

1,1,5,5-tetramethyl-3-benzoxepine-2,4-dione (PubChem CID 24972718) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1,1,5,5-tetramethyl-3-benzoxepine-2,4-dione.

Molecular Properties

Compound Name1,1,5,5-tetramethyl-3-benzoxepine-2,4-dione
PubChem CID24972718
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name1,1,5,5-tetramethyl-3-benzoxepine-2,4-dione
SMILESCC1(C)C(=O)OC(=O)C(C)(C)c2ccccc21
InChIInChI=1S/C14H16O3/c1-13(2)9-7-5-6-8-10(9)14(3,4)12(16)17-11(13)15/h5-8H,1-4H3
InChIKeyQTNIAFHNNGAWQV-UHFFFAOYSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl phenylacetate
CID 7559
Phenethyl hexanoate
CID 61384
Ethyl phenylacetate
CID 7590
Isoamyl phenylacetate
CID 7600
Isobutyl phenylacetate
CID 60998
Hexyl phenylacetate
CID 221691
Phenethyl octanoate
CID 229888
Ibuprofen, Sodium Salt
CID 5338317
Ethyl 4-phenylbutanoate
CID 61452
Butyl phenylacetate
CID 31210
Octyl phenylacetate
CID 61050
Propyl phenylacetate
CID 221641

Frequently Asked Questions

What is the IUPAC name of 1,1,5,5-tetramethyl-3-benzoxepine-2,4-dione?
The IUPAC name of 1,1,5,5-tetramethyl-3-benzoxepine-2,4-dione (CID 24972718) is 1,1,5,5-tetramethyl-3-benzoxepine-2,4-dione.
What is the SMILES notation for 1,1,5,5-tetramethyl-3-benzoxepine-2,4-dione?
The canonical SMILES for 1,1,5,5-tetramethyl-3-benzoxepine-2,4-dione is CC1(C)C(=O)OC(=O)C(C)(C)c2ccccc21.
What is the InChIKey of 1,1,5,5-tetramethyl-3-benzoxepine-2,4-dione?
The InChIKey is QTNIAFHNNGAWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-13(2)9-7-5-6-8-10(9)14(3,4)12(16)17-11(13)15/h5-8H,1-4H3.
What are the key properties of 1,1,5,5-tetramethyl-3-benzoxepine-2,4-dione?
1,1,5,5-tetramethyl-3-benzoxepine-2,4-dione has a molecular weight of 232.28 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,5,5-tetramethyl-3-benzoxepine-2,4-dione is sourced from PubChem (CID 24972718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).