CID 58544122

C4H9O2 — CID 58544122

IUPAC—
SMILES[CH2]OCCOC
InChIInChI=1S/C4H9O2/c1-5-3-4-6-2/h1,3-4H2,2H3
InChIKeyKRROUEOEIVZDRP-UHFFFAOYSA-N
MW89.11 g/mol
LogP0.44
Rot. Bonds3

About CID 58544122

CID 58544122 (PubChem CID 58544122) has the molecular formula C4H9O2 and a molecular weight of 89.11 g/mol.

Molecular Properties

Compound NameCID 58544122
PubChem CID58544122
Molecular FormulaC4H9O2
Molecular Weight89.11 g/mol
Exact Mass89.06
IUPAC Name—
SMILES[CH2]OCCOC
InChIInChI=1S/C4H9O2/c1-5-3-4-6-2/h1,3-4H2,2H3
InChIKeyKRROUEOEIVZDRP-UHFFFAOYSA-N
XLogP0.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50089.11
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58544122?
The IUPAC name of CID 58544122 (CID 58544122) is not available.
What is the SMILES notation for CID 58544122?
The canonical SMILES for CID 58544122 is [CH2]OCCOC.
What is the InChIKey of CID 58544122?
The InChIKey is KRROUEOEIVZDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9O2/c1-5-3-4-6-2/h1,3-4H2,2H3.
What are the key properties of CID 58544122?
CID 58544122 has a molecular weight of 89.11 g/mol, XLogP of 0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58544122 is sourced from PubChem (CID 58544122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).