8-ethyl-3,3-dimethyl-5-oxo-2,4-dihydro-1-benzoxepine-4-carboxylic acid

C15H18O4 — CID 151682138

IUPAC8-ethyl-3,3-dimethyl-5-oxo-2,4-dihydro-1-benzoxepine-4-carboxylic acid
SMILESCCc1ccc2c(c1)OCC(C)(C)C(C(=O)O)C2=O
InChIInChI=1S/C15H18O4/c1-4-9-5-6-10-11(7-9)19-8-15(2,3)12(13(10)16)14(17)18/h5-7,12H,4,8H2,1-3H3,(H,17,18)
InChIKeyRATIUWKUNVHZFX-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.55
Rot. Bonds2

About 8-ethyl-3,3-dimethyl-5-oxo-2,4-dihydro-1-benzoxepine-4-carboxylic acid

8-ethyl-3,3-dimethyl-5-oxo-2,4-dihydro-1-benzoxepine-4-carboxylic acid (PubChem CID 151682138) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 8-ethyl-3,3-dimethyl-5-oxo-2,4-dihydro-1-benzoxepine-4-carboxylic acid.

Molecular Properties

Compound Name8-ethyl-3,3-dimethyl-5-oxo-2,4-dihydro-1-benzoxepine-4-carboxylic acid
PubChem CID151682138
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name8-ethyl-3,3-dimethyl-5-oxo-2,4-dihydro-1-benzoxepine-4-carboxylic acid
SMILESCCc1ccc2c(c1)OCC(C)(C)C(C(=O)O)C2=O
InChIInChI=1S/C15H18O4/c1-4-9-5-6-10-11(7-9)19-8-15(2,3)12(13(10)16)14(17)18/h5-7,12H,4,8H2,1-3H3,(H,17,18)
InChIKeyRATIUWKUNVHZFX-UHFFFAOYSA-N
XLogP2.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1aR,7aS)-5-ethyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid
CID 97034444
7-ethyl-3,3-dimethyl-2,4-dihydro-1,4-benzoxazine
CID 90392310
7-bromo-3-(hydroxymethyl)-3-methyl-2H-chromen-4-one
CID 165178364
4-(7-ethyl-4-oxo-2,3-dihydrochromen-2-yl)benzoic acid
CID 82047567
2-(3,3-dimethyl-2H-1-benzofuran-6-yl)acetic acid
CID 151857568
8-ethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 130009664
(2S)-2-but-2-enyl-6-ethyl-3,3-dimethyl-2H-inden-1-one
CID 67714106
2-(7-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid
CID 70898644
2-(2,4-diethylphenyl)-3,5-diethylphenol
CID 141260398
(2,5-diethylphenyl)-(2,2-dimethylcyclopropyl)methanone
CID 107000766
6-ethyl-2,3-dihydro-1-benzofuran
CID 59981216
(2E)-2-(6-ethyl-2,2-dimethyl-3H-chromen-4-ylidene)acetic acid
CID 82086114

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-3,3-dimethyl-5-oxo-2,4-dihydro-1-benzoxepine-4-carboxylic acid?
The IUPAC name of 8-ethyl-3,3-dimethyl-5-oxo-2,4-dihydro-1-benzoxepine-4-carboxylic acid (CID 151682138) is 8-ethyl-3,3-dimethyl-5-oxo-2,4-dihydro-1-benzoxepine-4-carboxylic acid.
What is the SMILES notation for 8-ethyl-3,3-dimethyl-5-oxo-2,4-dihydro-1-benzoxepine-4-carboxylic acid?
The canonical SMILES for 8-ethyl-3,3-dimethyl-5-oxo-2,4-dihydro-1-benzoxepine-4-carboxylic acid is CCc1ccc2c(c1)OCC(C)(C)C(C(=O)O)C2=O.
What is the InChIKey of 8-ethyl-3,3-dimethyl-5-oxo-2,4-dihydro-1-benzoxepine-4-carboxylic acid?
The InChIKey is RATIUWKUNVHZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-4-9-5-6-10-11(7-9)19-8-15(2,3)12(13(10)16)14(17)18/h5-7,12H,4,8H2,1-3H3,(H,17,18).
What are the key properties of 8-ethyl-3,3-dimethyl-5-oxo-2,4-dihydro-1-benzoxepine-4-carboxylic acid?
8-ethyl-3,3-dimethyl-5-oxo-2,4-dihydro-1-benzoxepine-4-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-3,3-dimethyl-5-oxo-2,4-dihydro-1-benzoxepine-4-carboxylic acid is sourced from PubChem (CID 151682138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).