CID 72956658

C14H12O4 — CID 72956658

IUPAC—
SMILESO=C1C2C=CC(C3C2C=CC(=O)C32CO2)C12CO2
InChIInChI=1S/C14H12O4/c15-10-4-2-7-8-1-3-9(11(7)14(10)6-18-14)13(5-17-13)12(8)16/h1-4,7-9,11H,5-6H2
InChIKeyJTDXJLFPLMIFRB-UHFFFAOYSA-N
MW244.25 g/mol
LogP0.28
Rot. Bonds

About CID 72956658

CID 72956658 (PubChem CID 72956658) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol.

Molecular Properties

Compound NameCID 72956658
PubChem CID72956658
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name—
SMILESO=C1C2C=CC(C3C2C=CC(=O)C32CO2)C12CO2
InChIInChI=1S/C14H12O4/c15-10-4-2-7-8-1-3-9(11(7)14(10)6-18-14)13(5-17-13)12(8)16/h1-4,7-9,11H,5-6H2
InChIKeyJTDXJLFPLMIFRB-UHFFFAOYSA-N
XLogP0.28
TPSA59.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 72956658?
The IUPAC name of CID 72956658 (CID 72956658) is not available.
What is the SMILES notation for CID 72956658?
The canonical SMILES for CID 72956658 is O=C1C2C=CC(C3C2C=CC(=O)C32CO2)C12CO2.
What is the InChIKey of CID 72956658?
The InChIKey is JTDXJLFPLMIFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c15-10-4-2-7-8-1-3-9(11(7)14(10)6-18-14)13(5-17-13)12(8)16/h1-4,7-9,11H,5-6H2.
What are the key properties of CID 72956658?
CID 72956658 has a molecular weight of 244.25 g/mol, XLogP of 0.28, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 72956658 is sourced from PubChem (CID 72956658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).