(3-hydroxy-1-methoxybutylidene)-oxidooxidanium

C5H10O4 — CID 141023524

IUPAC(3-hydroxy-1-methoxybutylidene)-oxidooxidanium
SMILESCO/C(CC(C)O)=[O+]/[O-]
InChIInChI=1S/C5H10O4/c1-4(6)3-5(8-2)9-7/h4,6H,3H2,1-2H3
InChIKeyDJUVQIBAIRQTJO-UHFFFAOYSA-N
MW134.13 g/mol
LogP-1.26
Rot. Bonds2

About (3-hydroxy-1-methoxybutylidene)-oxidooxidanium

(3-hydroxy-1-methoxybutylidene)-oxidooxidanium (PubChem CID 141023524) has the molecular formula C5H10O4 and a molecular weight of 134.13 g/mol. Its IUPAC name is (3-hydroxy-1-methoxybutylidene)-oxidooxidanium.

Molecular Properties

Compound Name(3-hydroxy-1-methoxybutylidene)-oxidooxidanium
PubChem CID141023524
Molecular FormulaC5H10O4
Molecular Weight134.13 g/mol
Exact Mass134.06
IUPAC Name(3-hydroxy-1-methoxybutylidene)-oxidooxidanium
SMILESCO/C(CC(C)O)=[O+]/[O-]
InChIInChI=1S/C5H10O4/c1-4(6)3-5(8-2)9-7/h4,6H,3H2,1-2H3
InChIKeyDJUVQIBAIRQTJO-UHFFFAOYSA-N
XLogP-1.26
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.13
LogP ≤ 5-1.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', '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 (3-hydroxy-1-methoxybutylidene)-oxidooxidanium?
The IUPAC name of (3-hydroxy-1-methoxybutylidene)-oxidooxidanium (CID 141023524) is (3-hydroxy-1-methoxybutylidene)-oxidooxidanium.
What is the SMILES notation for (3-hydroxy-1-methoxybutylidene)-oxidooxidanium?
The canonical SMILES for (3-hydroxy-1-methoxybutylidene)-oxidooxidanium is CO/C(CC(C)O)=[O+]/[O-].
What is the InChIKey of (3-hydroxy-1-methoxybutylidene)-oxidooxidanium?
The InChIKey is DJUVQIBAIRQTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4/c1-4(6)3-5(8-2)9-7/h4,6H,3H2,1-2H3.
What are the key properties of (3-hydroxy-1-methoxybutylidene)-oxidooxidanium?
(3-hydroxy-1-methoxybutylidene)-oxidooxidanium has a molecular weight of 134.13 g/mol, XLogP of -1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-methoxybutylidene)-oxidooxidanium is sourced from PubChem (CID 141023524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).