CID 6912092

C8H7O5 — CID 6912092

IUPAC—
SMILESO=[C]/C=C\C(=O)CC(=O)CC(=O)O
InChIInChI=1S/C8H7O5/c9-3-1-2-6(10)4-7(11)5-8(12)13/h1-2H,4-5H2,(H,12,13)/b2-1-
InChIKeyARIWNCGEMAHEBN-UPHRSURJSA-N
MW183.14 g/mol
LogP-0.34
Rot. Bonds6

About CID 6912092

CID 6912092 (PubChem CID 6912092) has the molecular formula C8H7O5 and a molecular weight of 183.14 g/mol.

Molecular Properties

Compound NameCID 6912092
PubChem CID6912092
Molecular FormulaC8H7O5
Molecular Weight183.14 g/mol
Exact Mass183.03
IUPAC Name—
SMILESO=[C]/C=C\C(=O)CC(=O)CC(=O)O
InChIInChI=1S/C8H7O5/c9-3-1-2-6(10)4-7(11)5-8(12)13/h1-2H,4-5H2,(H,12,13)/b2-1-
InChIKeyARIWNCGEMAHEBN-UPHRSURJSA-N
XLogP-0.34
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.14
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 6912092?
The IUPAC name of CID 6912092 (CID 6912092) is not available.
What is the SMILES notation for CID 6912092?
The canonical SMILES for CID 6912092 is O=[C]/C=C\C(=O)CC(=O)CC(=O)O.
What is the InChIKey of CID 6912092?
The InChIKey is ARIWNCGEMAHEBN-UPHRSURJSA-N. The full InChI is InChI=1S/C8H7O5/c9-3-1-2-6(10)4-7(11)5-8(12)13/h1-2H,4-5H2,(H,12,13)/b2-1-.
What are the key properties of CID 6912092?
CID 6912092 has a molecular weight of 183.14 g/mol, XLogP of -0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6912092 is sourced from PubChem (CID 6912092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).