3-ethoxy-4,4-dimethyl-3-oxo-2,3λ5-benzoxaphosphinin-1-one

C12H15O4P — CID 102134891

IUPAC3-ethoxy-4,4-dimethyl-3-oxo-2,3λ5-benzoxaphosphinin-1-one
SMILESCCOP1(=O)OC(=O)c2ccccc2C1(C)C
InChIInChI=1S/C12H15O4P/c1-4-15-17(14)12(2,3)10-8-6-5-7-9(10)11(13)16-17/h5-8H,4H2,1-3H3
InChIKeyZRPFGLRHTVMCOT-UHFFFAOYSA-N
MW254.22 g/mol
LogP3.32
Rot. Bonds2

About 3-ethoxy-4,4-dimethyl-3-oxo-2,3λ5-benzoxaphosphinin-1-one

3-ethoxy-4,4-dimethyl-3-oxo-2,3λ5-benzoxaphosphinin-1-one (PubChem CID 102134891) has the molecular formula C12H15O4P and a molecular weight of 254.22 g/mol. Its IUPAC name is 3-ethoxy-4,4-dimethyl-3-oxo-2,3λ5-benzoxaphosphinin-1-one.

Molecular Properties

Compound Name3-ethoxy-4,4-dimethyl-3-oxo-2,3λ5-benzoxaphosphinin-1-one
PubChem CID102134891
Molecular FormulaC12H15O4P
Molecular Weight254.22 g/mol
Exact Mass254.07
IUPAC Name3-ethoxy-4,4-dimethyl-3-oxo-2,3λ5-benzoxaphosphinin-1-one
SMILESCCOP1(=O)OC(=O)c2ccccc2C1(C)C
InChIInChI=1S/C12H15O4P/c1-4-15-17(14)12(2,3)10-8-6-5-7-9(10)11(13)16-17/h5-8H,4H2,1-3H3
InChIKeyZRPFGLRHTVMCOT-UHFFFAOYSA-N
XLogP3.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

7-bromo-3-ethoxy-4,4-dimethyl-3-oxo-2,3λ5-benzoxaphosphinin-1-one
CID 142732398
2-ethoxyspiro[1,2λ5-benzoxaphosphole-3,1'-cyclopentane] 2-oxide
CID 118489487
2-ethoxy-3,3-dimethyl-6-(3-methylcyclohexa-2,4-dien-1-yl)-1,2λ5-benzoxaphosphole 2-oxide
CID 126491615
3-methoxy-3-methyl-2-benzofuran-1-one
CID 15483639
3-decyl-3-methyl-2-benzofuran-1-one
CID 139663911
benzene;3,3-dimethyl-2-benzofuran-1-one;ethane;methoxymethane
CID 91422174
3-methyl-3-(4-phenylphenyl)-2-benzofuran-1-one
CID 100934650
ethyl 9-hydroxyfluorene-9-carboxylate
CID 139070715
8-bromo-2-ethoxy-4-phenyl-1,2λ5-benzoxaphosphinine 2-oxide
CID 142733794
bis(2-benzofuran-1,3-dione);ethoxyethane
CID 87972928
3-amino-3-propyl-2-benzofuran-1-one
CID 70621686
3-ethyl-3-(3-iodopropyl)-2-benzofuran-1-one
CID 14862608

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4,4-dimethyl-3-oxo-2,3λ5-benzoxaphosphinin-1-one?
The IUPAC name of 3-ethoxy-4,4-dimethyl-3-oxo-2,3λ5-benzoxaphosphinin-1-one (CID 102134891) is 3-ethoxy-4,4-dimethyl-3-oxo-2,3λ5-benzoxaphosphinin-1-one.
What is the SMILES notation for 3-ethoxy-4,4-dimethyl-3-oxo-2,3λ5-benzoxaphosphinin-1-one?
The canonical SMILES for 3-ethoxy-4,4-dimethyl-3-oxo-2,3λ5-benzoxaphosphinin-1-one is CCOP1(=O)OC(=O)c2ccccc2C1(C)C.
What is the InChIKey of 3-ethoxy-4,4-dimethyl-3-oxo-2,3λ5-benzoxaphosphinin-1-one?
The InChIKey is ZRPFGLRHTVMCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15O4P/c1-4-15-17(14)12(2,3)10-8-6-5-7-9(10)11(13)16-17/h5-8H,4H2,1-3H3.
What are the key properties of 3-ethoxy-4,4-dimethyl-3-oxo-2,3λ5-benzoxaphosphinin-1-one?
3-ethoxy-4,4-dimethyl-3-oxo-2,3λ5-benzoxaphosphinin-1-one has a molecular weight of 254.22 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4,4-dimethyl-3-oxo-2,3λ5-benzoxaphosphinin-1-one is sourced from PubChem (CID 102134891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).