1,1-diethoxybutane-2,3-diol

C8H18O4 — CID 71355647

IUPAC1,1-diethoxybutane-2,3-diol
SMILESCCOC(OCC)C(O)C(C)O
InChIInChI=1S/C8H18O4/c1-4-11-8(12-5-2)7(10)6(3)9/h6-10H,4-5H2,1-3H3
InChIKeyRYGWENCUJCXMAX-UHFFFAOYSA-N
MW178.23 g/mol
LogP0.13
Rot. Bonds6

About 1,1-diethoxybutane-2,3-diol

1,1-diethoxybutane-2,3-diol (PubChem CID 71355647) has the molecular formula C8H18O4 and a molecular weight of 178.23 g/mol. Its IUPAC name is 1,1-diethoxybutane-2,3-diol.

Molecular Properties

Compound Name1,1-diethoxybutane-2,3-diol
PubChem CID71355647
Molecular FormulaC8H18O4
Molecular Weight178.23 g/mol
Exact Mass178.12
IUPAC Name1,1-diethoxybutane-2,3-diol
SMILESCCOC(OCC)C(O)C(C)O
InChIInChI=1S/C8H18O4/c1-4-11-8(12-5-2)7(10)6(3)9/h6-10H,4-5H2,1-3H3
InChIKeyRYGWENCUJCXMAX-UHFFFAOYSA-N
XLogP0.13
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxybutane-2,3-diol?
The IUPAC name of 1,1-diethoxybutane-2,3-diol (CID 71355647) is 1,1-diethoxybutane-2,3-diol.
What is the SMILES notation for 1,1-diethoxybutane-2,3-diol?
The canonical SMILES for 1,1-diethoxybutane-2,3-diol is CCOC(OCC)C(O)C(C)O.
What is the InChIKey of 1,1-diethoxybutane-2,3-diol?
The InChIKey is RYGWENCUJCXMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4/c1-4-11-8(12-5-2)7(10)6(3)9/h6-10H,4-5H2,1-3H3.
What are the key properties of 1,1-diethoxybutane-2,3-diol?
1,1-diethoxybutane-2,3-diol has a molecular weight of 178.23 g/mol, XLogP of 0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxybutane-2,3-diol is sourced from PubChem (CID 71355647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).