CID 87136222

C9H14O3 — CID 87136222

IUPAC—
SMILESCC(C)c1ccccc1.OOO
InChIInChI=1S/C9H12.H2O3/c1-8(2)9-6-4-3-5-7-9;1-3-2/h3-8H,1-2H3;1-2H
InChIKeyCJGQCZLCSHUFMG-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.76
Rot. Bonds1

About CID 87136222

CID 87136222 (PubChem CID 87136222) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol.

Molecular Properties

Compound NameCID 87136222
PubChem CID87136222
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name—
SMILESCC(C)c1ccccc1.OOO
InChIInChI=1S/C9H12.H2O3/c1-8(2)9-6-4-3-5-7-9;1-3-2/h3-8H,1-2H3;1-2H
InChIKeyCJGQCZLCSHUFMG-UHFFFAOYSA-N
XLogP2.76
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87136222?
The IUPAC name of CID 87136222 (CID 87136222) is not available.
What is the SMILES notation for CID 87136222?
The canonical SMILES for CID 87136222 is CC(C)c1ccccc1.OOO.
What is the InChIKey of CID 87136222?
The InChIKey is CJGQCZLCSHUFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.H2O3/c1-8(2)9-6-4-3-5-7-9;1-3-2/h3-8H,1-2H3;1-2H.
What are the key properties of CID 87136222?
CID 87136222 has a molecular weight of 170.21 g/mol, XLogP of 2.76, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87136222 is sourced from PubChem (CID 87136222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).