1,1-diethoxypropane

C7H16O2 — CID 20858

IUPAC1,1-diethoxypropane
SMILESCCOC(CC)OCC
InChIInChI=1S/C7H16O2/c1-4-7(8-5-2)9-6-3/h7H,4-6H2,1-3H3
InChIKeyMBNMGGKBGCIEGF-UHFFFAOYSA-N
MW132.20 g/mol
LogP1.80
Rot. Bonds5

About 1,1-diethoxypropane

1,1-diethoxypropane (PubChem CID 20858) has the molecular formula C7H16O2 and a molecular weight of 132.20 g/mol. Its IUPAC name is 1,1-diethoxypropane.

Molecular Properties

Compound Name1,1-diethoxypropane
PubChem CID20858
Molecular FormulaC7H16O2
Molecular Weight132.20 g/mol
Exact Mass132.12
IUPAC Name1,1-diethoxypropane
SMILESCCOC(CC)OCC
InChIInChI=1S/C7H16O2/c1-4-7(8-5-2)9-6-3/h7H,4-6H2,1-3H3
InChIKeyMBNMGGKBGCIEGF-UHFFFAOYSA-N
XLogP1.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.20
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-diethoxypropane?
The IUPAC name of 1,1-diethoxypropane (CID 20858) is 1,1-diethoxypropane.
What is the SMILES notation for 1,1-diethoxypropane?
The canonical SMILES for 1,1-diethoxypropane is CCOC(CC)OCC.
What is the InChIKey of 1,1-diethoxypropane?
The InChIKey is MBNMGGKBGCIEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2/c1-4-7(8-5-2)9-6-3/h7H,4-6H2,1-3H3.
What are the key properties of 1,1-diethoxypropane?
1,1-diethoxypropane has a molecular weight of 132.20 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxypropane is sourced from PubChem (CID 20858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).