CID 139245275

C8H9O6 — CID 139245275

IUPAC—
SMILESCOC(=O)C1=C(O)C(O[O])C(O)C=C1
InChIInChI=1S/C8H9O6/c1-13-8(11)4-2-3-5(9)7(14-12)6(4)10/h2-3,5,7,9-10H,1H3
InChIKeyPHCWZFSKBRMVCB-UHFFFAOYSA-N
MW201.15 g/mol
LogP-0.37
Rot. Bonds2

About CID 139245275

CID 139245275 (PubChem CID 139245275) has the molecular formula C8H9O6 and a molecular weight of 201.15 g/mol.

Molecular Properties

Compound NameCID 139245275
PubChem CID139245275
Molecular FormulaC8H9O6
Molecular Weight201.15 g/mol
Exact Mass201.04
IUPAC Name—
SMILESCOC(=O)C1=C(O)C(O[O])C(O)C=C1
InChIInChI=1S/C8H9O6/c1-13-8(11)4-2-3-5(9)7(14-12)6(4)10/h2-3,5,7,9-10H,1H3
InChIKeyPHCWZFSKBRMVCB-UHFFFAOYSA-N
XLogP-0.37
TPSA95.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.15
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 139245275?
The IUPAC name of CID 139245275 (CID 139245275) is not available.
What is the SMILES notation for CID 139245275?
The canonical SMILES for CID 139245275 is COC(=O)C1=C(O)C(O[O])C(O)C=C1.
What is the InChIKey of CID 139245275?
The InChIKey is PHCWZFSKBRMVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9O6/c1-13-8(11)4-2-3-5(9)7(14-12)6(4)10/h2-3,5,7,9-10H,1H3.
What are the key properties of CID 139245275?
CID 139245275 has a molecular weight of 201.15 g/mol, XLogP of -0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139245275 is sourced from PubChem (CID 139245275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).