acetaldehyde;1,1-diethoxyethane;propane-1,2-diol

C11H26O5 — CID 87169922

IUPACacetaldehyde;1,1-diethoxyethane;propane-1,2-diol
SMILESCC(O)CO.CC=O.CCOC(C)OCC
InChIInChI=1S/C6H14O2.C3H8O2.C2H4O/c1-4-7-6(3)8-5-2;1-3(5)2-4;1-2-3/h6H,4-5H2,1-3H3;3-5H,2H2,1H3;2H,1H3
InChIKeyYQGCIDYZZPBDJA-UHFFFAOYSA-N
MW238.32 g/mol
LogP0.97
Rot. Bonds5

About acetaldehyde;1,1-diethoxyethane;propane-1,2-diol

acetaldehyde;1,1-diethoxyethane;propane-1,2-diol (PubChem CID 87169922) has the molecular formula C11H26O5 and a molecular weight of 238.32 g/mol. Its IUPAC name is acetaldehyde;1,1-diethoxyethane;propane-1,2-diol.

Molecular Properties

Compound Nameacetaldehyde;1,1-diethoxyethane;propane-1,2-diol
PubChem CID87169922
Molecular FormulaC11H26O5
Molecular Weight238.32 g/mol
Exact Mass238.18
IUPAC Nameacetaldehyde;1,1-diethoxyethane;propane-1,2-diol
SMILESCC(O)CO.CC=O.CCOC(C)OCC
InChIInChI=1S/C6H14O2.C3H8O2.C2H4O/c1-4-7-6(3)8-5-2;1-3(5)2-4;1-2-3/h6H,4-5H2,1-3H3;3-5H,2H2,1H3;2H,1H3
InChIKeyYQGCIDYZZPBDJA-UHFFFAOYSA-N
XLogP0.97
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.32
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetaldehyde;butane;1,1-diethoxyethane
CID 87162704
1,1-diethoxyethane;methane;propane-1,2,3-triol
CID 90107522
1,1-diethoxyethane
CID 7765
1,1-diethoxyethane;2-methylpropanedial
CID 88830026
carbonic acid;1,1-diethoxyethane
CID 87827362
acetaldehyde;1,1-diethoxyethane;2-phenylpentane-2,4-diol
CID 87322868
oxaldehyde;propane-1,2-diol
CID 87878594
1,1-diethoxyethane;sulfane
CID 87563963
1,1-diethoxyethane;stannane
CID 87529398
1,1-diethoxyethane;4-phenylpent-4-enal;propane-1,2-diol
CID 88820617
1,1-diethoxyethane;2-phenylacetaldehyde;propane-1,2,3-triol
CID 87067731
acetaldehyde;butan-2-ol;2-methylpropane
CID 174321366

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;1,1-diethoxyethane;propane-1,2-diol?
The IUPAC name of acetaldehyde;1,1-diethoxyethane;propane-1,2-diol (CID 87169922) is acetaldehyde;1,1-diethoxyethane;propane-1,2-diol.
What is the SMILES notation for acetaldehyde;1,1-diethoxyethane;propane-1,2-diol?
The canonical SMILES for acetaldehyde;1,1-diethoxyethane;propane-1,2-diol is CC(O)CO.CC=O.CCOC(C)OCC.
What is the InChIKey of acetaldehyde;1,1-diethoxyethane;propane-1,2-diol?
The InChIKey is YQGCIDYZZPBDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.C3H8O2.C2H4O/c1-4-7-6(3)8-5-2;1-3(5)2-4;1-2-3/h6H,4-5H2,1-3H3;3-5H,2H2,1H3;2H,1H3.
What are the key properties of acetaldehyde;1,1-diethoxyethane;propane-1,2-diol?
acetaldehyde;1,1-diethoxyethane;propane-1,2-diol has a molecular weight of 238.32 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;1,1-diethoxyethane;propane-1,2-diol is sourced from PubChem (CID 87169922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).