CID 172512799

C8H6O4 — CID 172512799

IUPAC—
SMILES[CH]COc1c(OC[CH])c(=O)c1=O
InChIInChI=1S/C8H6O4/c1-3-11-7-5(9)6(10)8(7)12-4-2/h1-2H,3-4H2
InChIKeyLPXCJIKDJJHPEN-UHFFFAOYSA-N
MW166.13 g/mol
LogP-0.54
Rot. Bonds4

About CID 172512799

CID 172512799 (PubChem CID 172512799) has the molecular formula C8H6O4 and a molecular weight of 166.13 g/mol.

Molecular Properties

Compound NameCID 172512799
PubChem CID172512799
Molecular FormulaC8H6O4
Molecular Weight166.13 g/mol
Exact Mass166.03
IUPAC Name—
SMILES[CH]COc1c(OC[CH])c(=O)c1=O
InChIInChI=1S/C8H6O4/c1-3-11-7-5(9)6(10)8(7)12-4-2/h1-2H,3-4H2
InChIKeyLPXCJIKDJJHPEN-UHFFFAOYSA-N
XLogP-0.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.13
LogP ≤ 5-0.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 172512799?
The IUPAC name of CID 172512799 (CID 172512799) is not available.
What is the SMILES notation for CID 172512799?
The canonical SMILES for CID 172512799 is [CH]COc1c(OC[CH])c(=O)c1=O.
What is the InChIKey of CID 172512799?
The InChIKey is LPXCJIKDJJHPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4/c1-3-11-7-5(9)6(10)8(7)12-4-2/h1-2H,3-4H2.
What are the key properties of CID 172512799?
CID 172512799 has a molecular weight of 166.13 g/mol, XLogP of -0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172512799 is sourced from PubChem (CID 172512799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).