3-deuterio-1,1-diethoxypropane

C7H16O2 — CID 15618247

IUPAC3-deuterio-1,1-diethoxypropane
SMILES[2H]CCC(OCC)OCC
InChIInChI=1S/C7H16O2/c1-4-7(8-5-2)9-6-3/h7H,4-6H2,1-3H3/i1D
InChIKeyMBNMGGKBGCIEGF-MICDWDOJSA-N
MW133.21 g/mol
LogP1.80
Rot. Bonds6

About 3-deuterio-1,1-diethoxypropane

3-deuterio-1,1-diethoxypropane (PubChem CID 15618247) has the molecular formula C7H16O2 and a molecular weight of 133.21 g/mol. Its IUPAC name is 3-deuterio-1,1-diethoxypropane.

Molecular Properties

Compound Name3-deuterio-1,1-diethoxypropane
PubChem CID15618247
Molecular FormulaC7H16O2
Molecular Weight133.21 g/mol
Exact Mass133.12
IUPAC Name3-deuterio-1,1-diethoxypropane
SMILES[2H]CCC(OCC)OCC
InChIInChI=1S/C7H16O2/c1-4-7(8-5-2)9-6-3/h7H,4-6H2,1-3H3/i1D
InChIKeyMBNMGGKBGCIEGF-MICDWDOJSA-N
XLogP1.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.21
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 3-deuterio-1,1-diethoxypropane?
The IUPAC name of 3-deuterio-1,1-diethoxypropane (CID 15618247) is 3-deuterio-1,1-diethoxypropane.
What is the SMILES notation for 3-deuterio-1,1-diethoxypropane?
The canonical SMILES for 3-deuterio-1,1-diethoxypropane is [2H]CCC(OCC)OCC.
What is the InChIKey of 3-deuterio-1,1-diethoxypropane?
The InChIKey is MBNMGGKBGCIEGF-MICDWDOJSA-N. The full InChI is InChI=1S/C7H16O2/c1-4-7(8-5-2)9-6-3/h7H,4-6H2,1-3H3/i1D.
What are the key properties of 3-deuterio-1,1-diethoxypropane?
3-deuterio-1,1-diethoxypropane has a molecular weight of 133.21 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-1,1-diethoxypropane is sourced from PubChem (CID 15618247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).