(3-acetamidophenyl)-hydroperoxyarsinic acid;ethyl 4,4-dimethylpent-2-enoate

C17H26AsNO7 — CID 174918413

IUPAC(3-acetamidophenyl)-hydroperoxyarsinic acid;ethyl 4,4-dimethylpent-2-enoate
SMILESCC(=O)Nc1cccc([As](=O)(O)OO)c1.CCOC(=O)C=CC(C)(C)C
InChIInChI=1S/C9H16O2.C8H10AsNO5/c1-5-11-8(10)6-7-9(2,3)4;1-6(11)10-8-4-2-3-7(5-8)9(12,13)15-14/h6-7H,5H2,1-4H3;2-5,14H,1H3,(H,10,11)(H,12,13)
InChIKeyONVYGTWFBFTKIK-UHFFFAOYSA-N
MW431.32 g/mol
LogP1.86
Rot. Bonds5

About (3-acetamidophenyl)-hydroperoxyarsinic acid;ethyl 4,4-dimethylpent-2-enoate

(3-acetamidophenyl)-hydroperoxyarsinic acid;ethyl 4,4-dimethylpent-2-enoate (PubChem CID 174918413) has the molecular formula C17H26AsNO7 and a molecular weight of 431.32 g/mol. Its IUPAC name is (3-acetamidophenyl)-hydroperoxyarsinic acid;ethyl 4,4-dimethylpent-2-enoate.

Molecular Properties

Compound Name(3-acetamidophenyl)-hydroperoxyarsinic acid;ethyl 4,4-dimethylpent-2-enoate
PubChem CID174918413
Molecular FormulaC17H26AsNO7
Molecular Weight431.32 g/mol
Exact Mass431.09
IUPAC Name(3-acetamidophenyl)-hydroperoxyarsinic acid;ethyl 4,4-dimethylpent-2-enoate
SMILESCC(=O)Nc1cccc([As](=O)(O)OO)c1.CCOC(=O)C=CC(C)(C)C
InChIInChI=1S/C9H16O2.C8H10AsNO5/c1-5-11-8(10)6-7-9(2,3)4;1-6(11)10-8-4-2-3-7(5-8)9(12,13)15-14/h6-7H,5H2,1-4H3;2-5,14H,1H3,(H,10,11)(H,12,13)
InChIKeyONVYGTWFBFTKIK-UHFFFAOYSA-N
XLogP1.86
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (3-acetamidophenyl)-hydroperoxyarsinic acid;ethyl 4,4-dimethylpent-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

(3-acetamidophenyl)-hydroperoxyarsinic acid;N-ethylaniline
CID 174596759
(3-acetamidophenyl)-hydroperoxyarsinic acid;ethylbenzene
CID 174705794
(3-acetamidophenyl)-hydroperoxyarsinic acid;1-fluoro-3-methylbenzene
CID 174756554
(3-acetamidophenyl)-hydroperoxyarsinic acid;2,4,6-trimethylaniline
CID 174696638
(3-acetamidophenyl)-hydroperoxyarsinic acid;6-amino-1H-pyrimidine-2,4-dione
CID 174495207
N-[3-[aminooxy(hydroperoxy)arsoryl]phenyl]acetamide
CID 174408278
(3-acetamidophenyl)-hydroperoxyarsinic acid;methyl 4-acetyloxybenzoate
CID 174384601
[(3-acetamidophenyl)-hydroperoxyarsoryl] hypobromite
CID 175320469
(3-acetamidophenyl)-hydroperoxyarsinic acid;1-(4-nitrophenyl)pyrrolidine
CID 174249619
ethyl (E)-3-[4-[(3-acetamidobenzoyl)amino]phenyl]prop-2-enoate
CID 27902085
[(3-acetamidophenyl)-hydroperoxyarsoryl] prop-2-ene-1-sulfonate
CID 174390256
ethyl 3-acetamidobenzoate
CID 700589

Frequently Asked Questions

What is the IUPAC name of (3-acetamidophenyl)-hydroperoxyarsinic acid;ethyl 4,4-dimethylpent-2-enoate?
The IUPAC name of (3-acetamidophenyl)-hydroperoxyarsinic acid;ethyl 4,4-dimethylpent-2-enoate (CID 174918413) is (3-acetamidophenyl)-hydroperoxyarsinic acid;ethyl 4,4-dimethylpent-2-enoate.
What is the SMILES notation for (3-acetamidophenyl)-hydroperoxyarsinic acid;ethyl 4,4-dimethylpent-2-enoate?
The canonical SMILES for (3-acetamidophenyl)-hydroperoxyarsinic acid;ethyl 4,4-dimethylpent-2-enoate is CC(=O)Nc1cccc([As](=O)(O)OO)c1.CCOC(=O)C=CC(C)(C)C.
What is the InChIKey of (3-acetamidophenyl)-hydroperoxyarsinic acid;ethyl 4,4-dimethylpent-2-enoate?
The InChIKey is ONVYGTWFBFTKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2.C8H10AsNO5/c1-5-11-8(10)6-7-9(2,3)4;1-6(11)10-8-4-2-3-7(5-8)9(12,13)15-14/h6-7H,5H2,1-4H3;2-5,14H,1H3,(H,10,11)(H,12,13).
What are the key properties of (3-acetamidophenyl)-hydroperoxyarsinic acid;ethyl 4,4-dimethylpent-2-enoate?
(3-acetamidophenyl)-hydroperoxyarsinic acid;ethyl 4,4-dimethylpent-2-enoate has a molecular weight of 431.32 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamidophenyl)-hydroperoxyarsinic acid;ethyl 4,4-dimethylpent-2-enoate is sourced from PubChem (CID 174918413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).