CID 13024898

C7H11O4 — CID 13024898

IUPAC—
SMILESCCOC(=O)C=C([O])OCC
InChIInChI=1S/C7H11O4/c1-3-10-6(8)5-7(9)11-4-2/h5H,3-4H2,1-2H3
InChIKeyLLVKWQJGAVPCLK-UHFFFAOYSA-N
MW159.16 g/mol
LogP0.86
Rot. Bonds4

About CID 13024898

CID 13024898 (PubChem CID 13024898) has the molecular formula C7H11O4 and a molecular weight of 159.16 g/mol.

Molecular Properties

Compound NameCID 13024898
PubChem CID13024898
Molecular FormulaC7H11O4
Molecular Weight159.16 g/mol
Exact Mass159.07
IUPAC Name—
SMILESCCOC(=O)C=C([O])OCC
InChIInChI=1S/C7H11O4/c1-3-10-6(8)5-7(9)11-4-2/h5H,3-4H2,1-2H3
InChIKeyLLVKWQJGAVPCLK-UHFFFAOYSA-N
XLogP0.86
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.16
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 13024898?
The IUPAC name of CID 13024898 (CID 13024898) is not available.
What is the SMILES notation for CID 13024898?
The canonical SMILES for CID 13024898 is CCOC(=O)C=C([O])OCC.
What is the InChIKey of CID 13024898?
The InChIKey is LLVKWQJGAVPCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O4/c1-3-10-6(8)5-7(9)11-4-2/h5H,3-4H2,1-2H3.
What are the key properties of CID 13024898?
CID 13024898 has a molecular weight of 159.16 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 13024898 is sourced from PubChem (CID 13024898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).