CID 44604173

C13H13O4 — CID 44604173

IUPAC—
SMILESC=C1COC(=O)C(C(=O)OC)(C2=C[CH]C=C2)C1
InChIInChI=1S/C13H13O4/c1-9-7-13(11(14)16-2,12(15)17-8-9)10-5-3-4-6-10/h3-6H,1,7-8H2,2H3
InChIKeyANOHPDIRMGHXMH-UHFFFAOYSA-N
MW233.24 g/mol
LogP1.35
Rot. Bonds2

About CID 44604173

CID 44604173 (PubChem CID 44604173) has the molecular formula C13H13O4 and a molecular weight of 233.24 g/mol.

Molecular Properties

Compound NameCID 44604173
PubChem CID44604173
Molecular FormulaC13H13O4
Molecular Weight233.24 g/mol
Exact Mass233.08
IUPAC Name—
SMILESC=C1COC(=O)C(C(=O)OC)(C2=C[CH]C=C2)C1
InChIInChI=1S/C13H13O4/c1-9-7-13(11(14)16-2,12(15)17-8-9)10-5-3-4-6-10/h3-6H,1,7-8H2,2H3
InChIKeyANOHPDIRMGHXMH-UHFFFAOYSA-N
XLogP1.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 44604173?
The IUPAC name of CID 44604173 (CID 44604173) is not available.
What is the SMILES notation for CID 44604173?
The canonical SMILES for CID 44604173 is C=C1COC(=O)C(C(=O)OC)(C2=C[CH]C=C2)C1.
What is the InChIKey of CID 44604173?
The InChIKey is ANOHPDIRMGHXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13O4/c1-9-7-13(11(14)16-2,12(15)17-8-9)10-5-3-4-6-10/h3-6H,1,7-8H2,2H3.
What are the key properties of CID 44604173?
CID 44604173 has a molecular weight of 233.24 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 44604173 is sourced from PubChem (CID 44604173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).