CID 13110935

C9H15O4 — CID 13110935

IUPAC—
SMILESCCOC(=O)C(CC)=C([O])OCC
InChIInChI=1S/C9H15O4/c1-4-7(8(10)12-5-2)9(11)13-6-3/h4-6H2,1-3H3
InChIKeyVVEUUSHUVAGWTL-UHFFFAOYSA-N
MW187.21 g/mol
LogP1.64
Rot. Bonds5

About CID 13110935

CID 13110935 (PubChem CID 13110935) has the molecular formula C9H15O4 and a molecular weight of 187.21 g/mol.

Molecular Properties

Compound NameCID 13110935
PubChem CID13110935
Molecular FormulaC9H15O4
Molecular Weight187.21 g/mol
Exact Mass187.10
IUPAC Name—
SMILESCCOC(=O)C(CC)=C([O])OCC
InChIInChI=1S/C9H15O4/c1-4-7(8(10)12-5-2)9(11)13-6-3/h4-6H2,1-3H3
InChIKeyVVEUUSHUVAGWTL-UHFFFAOYSA-N
XLogP1.64
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.21
LogP ≤ 51.64
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 13110935?
The IUPAC name of CID 13110935 (CID 13110935) is not available.
What is the SMILES notation for CID 13110935?
The canonical SMILES for CID 13110935 is CCOC(=O)C(CC)=C([O])OCC.
What is the InChIKey of CID 13110935?
The InChIKey is VVEUUSHUVAGWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O4/c1-4-7(8(10)12-5-2)9(11)13-6-3/h4-6H2,1-3H3.
What are the key properties of CID 13110935?
CID 13110935 has a molecular weight of 187.21 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 13110935 is sourced from PubChem (CID 13110935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).