CID 87850413

C17H26AsO2 — CID 87850413

IUPAC—
SMILESCc1ccc(OCC(O)C(C)[As]C(C)C)c2c1CCC2
InChIInChI=1S/C17H26AsO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17/h8-9,11,13,16,19H,5-7,10H2,1-4H3
InChIKeyWMZFONFODHBMOZ-UHFFFAOYSA-N
MW337.32 g/mol
LogP3.56
Rot. Bonds6

About CID 87850413

CID 87850413 (PubChem CID 87850413) has the molecular formula C17H26AsO2 and a molecular weight of 337.32 g/mol.

Molecular Properties

Compound NameCID 87850413
PubChem CID87850413
Molecular FormulaC17H26AsO2
Molecular Weight337.32 g/mol
Exact Mass337.11
IUPAC Name—
SMILESCc1ccc(OCC(O)C(C)[As]C(C)C)c2c1CCC2
InChIInChI=1S/C17H26AsO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17/h8-9,11,13,16,19H,5-7,10H2,1-4H3
InChIKeyWMZFONFODHBMOZ-UHFFFAOYSA-N
XLogP3.56
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87850413?
The IUPAC name of CID 87850413 (CID 87850413) is not available.
What is the SMILES notation for CID 87850413?
The canonical SMILES for CID 87850413 is Cc1ccc(OCC(O)C(C)[As]C(C)C)c2c1CCC2.
What is the InChIKey of CID 87850413?
The InChIKey is WMZFONFODHBMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26AsO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17/h8-9,11,13,16,19H,5-7,10H2,1-4H3.
What are the key properties of CID 87850413?
CID 87850413 has a molecular weight of 337.32 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87850413 is sourced from PubChem (CID 87850413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).