3,3-diethoxypropane-1,2-diol

C7H16O4 — CID 542749

IUPAC3,3-diethoxypropane-1,2-diol
SMILESCCOC(OCC)C(O)CO
InChIInChI=1S/C7H16O4/c1-3-10-7(11-4-2)6(9)5-8/h6-9H,3-5H2,1-2H3
InChIKeyBPNZBKXZVJVEJD-UHFFFAOYSA-N
MW164.20 g/mol
LogP-0.26
Rot. Bonds6

About 3,3-diethoxypropane-1,2-diol

3,3-diethoxypropane-1,2-diol (PubChem CID 542749) has the molecular formula C7H16O4 and a molecular weight of 164.20 g/mol. Its IUPAC name is 3,3-diethoxypropane-1,2-diol.

Molecular Properties

Compound Name3,3-diethoxypropane-1,2-diol
PubChem CID542749
Molecular FormulaC7H16O4
Molecular Weight164.20 g/mol
Exact Mass164.10
IUPAC Name3,3-diethoxypropane-1,2-diol
SMILESCCOC(OCC)C(O)CO
InChIInChI=1S/C7H16O4/c1-3-10-7(11-4-2)6(9)5-8/h6-9H,3-5H2,1-2H3
InChIKeyBPNZBKXZVJVEJD-UHFFFAOYSA-N
XLogP-0.26
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 5-0.26
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 3,3-diethoxypropane-1,2-diol?
The IUPAC name of 3,3-diethoxypropane-1,2-diol (CID 542749) is 3,3-diethoxypropane-1,2-diol.
What is the SMILES notation for 3,3-diethoxypropane-1,2-diol?
The canonical SMILES for 3,3-diethoxypropane-1,2-diol is CCOC(OCC)C(O)CO.
What is the InChIKey of 3,3-diethoxypropane-1,2-diol?
The InChIKey is BPNZBKXZVJVEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O4/c1-3-10-7(11-4-2)6(9)5-8/h6-9H,3-5H2,1-2H3.
What are the key properties of 3,3-diethoxypropane-1,2-diol?
3,3-diethoxypropane-1,2-diol has a molecular weight of 164.20 g/mol, XLogP of -0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxypropane-1,2-diol is sourced from PubChem (CID 542749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).