CID 59984293

C13H17O4+ — CID 59984293

IUPAC—
SMILESCC(=O)OC1=CC(OC(C)=O)[C@H]2[CH+][C@@H]1C2(C)C
InChIInChI=1S/C13H17O4/c1-7(14)16-11-6-12(17-8(2)15)10-5-9(11)13(10,3)4/h5-6,9-11H,1-4H3/q+1/t9-,10+,11?/m1/s1
InChIKeyFESIOVWQRMJYDM-JKIOLJMWSA-N
MW237.27 g/mol
LogP1.86
Rot. Bonds2

About CID 59984293

CID 59984293 (PubChem CID 59984293) has the molecular formula C13H17O4+ and a molecular weight of 237.27 g/mol.

Molecular Properties

Compound NameCID 59984293
PubChem CID59984293
Molecular FormulaC13H17O4+
Molecular Weight237.27 g/mol
Exact Mass237.11
IUPAC Name—
SMILESCC(=O)OC1=CC(OC(C)=O)[C@H]2[CH+][C@@H]1C2(C)C
InChIInChI=1S/C13H17O4/c1-7(14)16-11-6-12(17-8(2)15)10-5-9(11)13(10,3)4/h5-6,9-11H,1-4H3/q+1/t9-,10+,11?/m1/s1
InChIKeyFESIOVWQRMJYDM-JKIOLJMWSA-N
XLogP1.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59984293?
The IUPAC name of CID 59984293 (CID 59984293) is not available.
What is the SMILES notation for CID 59984293?
The canonical SMILES for CID 59984293 is CC(=O)OC1=CC(OC(C)=O)[C@H]2[CH+][C@@H]1C2(C)C.
What is the InChIKey of CID 59984293?
The InChIKey is FESIOVWQRMJYDM-JKIOLJMWSA-N. The full InChI is InChI=1S/C13H17O4/c1-7(14)16-11-6-12(17-8(2)15)10-5-9(11)13(10,3)4/h5-6,9-11H,1-4H3/q+1/t9-,10+,11?/m1/s1.
What are the key properties of CID 59984293?
CID 59984293 has a molecular weight of 237.27 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59984293 is sourced from PubChem (CID 59984293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).