(Z)-(2,3-13C2)but-2-ene-1,4-diol

C4H8O2 — CID 10844335

IUPAC(Z)-(2,3-13C2)but-2-ene-1,4-diol
SMILESOC/[13CH]=[13CH]\CO
InChIInChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2/b2-1-/i1+1,2+1
InChIKeyORTVZLZNOYNASJ-GQTGYUFJSA-N
MW90.09 g/mol
LogP-0.47
Rot. Bonds2

About (Z)-(2,3-13C2)but-2-ene-1,4-diol

(Z)-(2,3-13C2)but-2-ene-1,4-diol (PubChem CID 10844335) has the molecular formula C4H8O2 and a molecular weight of 90.09 g/mol. Its IUPAC name is (Z)-(2,3-13C2)but-2-ene-1,4-diol.

Molecular Properties

Compound Name(Z)-(2,3-13C2)but-2-ene-1,4-diol
PubChem CID10844335
Molecular FormulaC4H8O2
Molecular Weight90.09 g/mol
Exact Mass90.06
IUPAC Name(Z)-(2,3-13C2)but-2-ene-1,4-diol
SMILESOC/[13CH]=[13CH]\CO
InChIInChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2/b2-1-/i1+1,2+1
InChIKeyORTVZLZNOYNASJ-GQTGYUFJSA-N
XLogP-0.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50090.09
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-(2,3-13C2)but-2-ene-1,4-diol?
The IUPAC name of (Z)-(2,3-13C2)but-2-ene-1,4-diol (CID 10844335) is (Z)-(2,3-13C2)but-2-ene-1,4-diol.
What is the SMILES notation for (Z)-(2,3-13C2)but-2-ene-1,4-diol?
The canonical SMILES for (Z)-(2,3-13C2)but-2-ene-1,4-diol is OC/[13CH]=[13CH]\CO.
What is the InChIKey of (Z)-(2,3-13C2)but-2-ene-1,4-diol?
The InChIKey is ORTVZLZNOYNASJ-GQTGYUFJSA-N. The full InChI is InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2/b2-1-/i1+1,2+1.
What are the key properties of (Z)-(2,3-13C2)but-2-ene-1,4-diol?
(Z)-(2,3-13C2)but-2-ene-1,4-diol has a molecular weight of 90.09 g/mol, XLogP of -0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-(2,3-13C2)but-2-ene-1,4-diol is sourced from PubChem (CID 10844335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).