CID 101081112

C5H9O3 — CID 101081112

IUPAC—
SMILESC=CC(C)(O)CO[O]
InChIInChI=1S/C5H9O3/c1-3-5(2,6)4-8-7/h3,6H,1,4H2,2H3
InChIKeyQITUBVOIRWATAB-UHFFFAOYSA-N
MW117.12 g/mol
LogP0.29
Rot. Bonds3

About CID 101081112

CID 101081112 (PubChem CID 101081112) has the molecular formula C5H9O3 and a molecular weight of 117.12 g/mol.

Molecular Properties

Compound NameCID 101081112
PubChem CID101081112
Molecular FormulaC5H9O3
Molecular Weight117.12 g/mol
Exact Mass117.06
IUPAC Name—
SMILESC=CC(C)(O)CO[O]
InChIInChI=1S/C5H9O3/c1-3-5(2,6)4-8-7/h3,6H,1,4H2,2H3
InChIKeyQITUBVOIRWATAB-UHFFFAOYSA-N
XLogP0.29
TPSA49.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.12
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 101081112?
The IUPAC name of CID 101081112 (CID 101081112) is not available.
What is the SMILES notation for CID 101081112?
The canonical SMILES for CID 101081112 is C=CC(C)(O)CO[O].
What is the InChIKey of CID 101081112?
The InChIKey is QITUBVOIRWATAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9O3/c1-3-5(2,6)4-8-7/h3,6H,1,4H2,2H3.
What are the key properties of CID 101081112?
CID 101081112 has a molecular weight of 117.12 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101081112 is sourced from PubChem (CID 101081112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).