1,1-diethoxyethane;2-phenylacetaldehyde;propane-1,2,3-triol

C17H30O6 — CID 87067731

IUPAC1,1-diethoxyethane;2-phenylacetaldehyde;propane-1,2,3-triol
SMILESCCOC(C)OCC.O=CCc1ccccc1.OCC(O)CO
InChIInChI=1S/C8H8O.C6H14O2.C3H8O3/c9-7-6-8-4-2-1-3-5-8;1-4-7-6(3)8-5-2;4-1-3(6)2-5/h1-5,7H,6H2;6H,4-5H2,1-3H3;3-6H,1-2H2
InChIKeyYSHVUHBGQXUGFG-UHFFFAOYSA-N
MW330.42 g/mol
LogP1.17
Rot. Bonds8

About 1,1-diethoxyethane;2-phenylacetaldehyde;propane-1,2,3-triol

1,1-diethoxyethane;2-phenylacetaldehyde;propane-1,2,3-triol (PubChem CID 87067731) has the molecular formula C17H30O6 and a molecular weight of 330.42 g/mol. Its IUPAC name is 1,1-diethoxyethane;2-phenylacetaldehyde;propane-1,2,3-triol.

Molecular Properties

Compound Name1,1-diethoxyethane;2-phenylacetaldehyde;propane-1,2,3-triol
PubChem CID87067731
Molecular FormulaC17H30O6
Molecular Weight330.42 g/mol
Exact Mass330.20
IUPAC Name1,1-diethoxyethane;2-phenylacetaldehyde;propane-1,2,3-triol
SMILESCCOC(C)OCC.O=CCc1ccccc1.OCC(O)CO
InChIInChI=1S/C8H8O.C6H14O2.C3H8O3/c9-7-6-8-4-2-1-3-5-8;1-4-7-6(3)8-5-2;4-1-3(6)2-5/h1-5,7H,6H2;6H,4-5H2,1-3H3;3-6H,1-2H2
InChIKeyYSHVUHBGQXUGFG-UHFFFAOYSA-N
XLogP1.17
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

1,1-diethoxyethane;4-phenylpent-4-enal;propane-1,2-diol
CID 88820617
1,1-diethoxyethane;methane;propane-1,2,3-triol
CID 90107522
1,1-diethoxyethane;2-(4-methoxyphenyl)acetaldehyde
CID 87373658
1,1-diethoxyethane;2-phenylethylbenzene
CID 66689331
acetaldehyde;1,1-diethoxyethane;2-phenylpentane-2,4-diol
CID 87322868
1-phenylmethoxyethanol;propane-1,2,3-triol
CID 157415371
benzaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,1-diol
CID 88673769
acetaldehyde;1,1-diethoxyethane;propane-1,2-diol
CID 87169922
methyl hydrogen carbonate;2-phenylacetaldehyde
CID 175092622
1,1-diethoxyethane;(Z)-3-phenylprop-2-enal
CID 87487130
N-methylmethanamine;2-phenylacetaldehyde
CID 175168726
N,N-dimethylmethanamine;2-phenylacetaldehyde
CID 87974312

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxyethane;2-phenylacetaldehyde;propane-1,2,3-triol?
The IUPAC name of 1,1-diethoxyethane;2-phenylacetaldehyde;propane-1,2,3-triol (CID 87067731) is 1,1-diethoxyethane;2-phenylacetaldehyde;propane-1,2,3-triol.
What is the SMILES notation for 1,1-diethoxyethane;2-phenylacetaldehyde;propane-1,2,3-triol?
The canonical SMILES for 1,1-diethoxyethane;2-phenylacetaldehyde;propane-1,2,3-triol is CCOC(C)OCC.O=CCc1ccccc1.OCC(O)CO.
What is the InChIKey of 1,1-diethoxyethane;2-phenylacetaldehyde;propane-1,2,3-triol?
The InChIKey is YSHVUHBGQXUGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O.C6H14O2.C3H8O3/c9-7-6-8-4-2-1-3-5-8;1-4-7-6(3)8-5-2;4-1-3(6)2-5/h1-5,7H,6H2;6H,4-5H2,1-3H3;3-6H,1-2H2.
What are the key properties of 1,1-diethoxyethane;2-phenylacetaldehyde;propane-1,2,3-triol?
1,1-diethoxyethane;2-phenylacetaldehyde;propane-1,2,3-triol has a molecular weight of 330.42 g/mol, XLogP of 1.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyethane;2-phenylacetaldehyde;propane-1,2,3-triol is sourced from PubChem (CID 87067731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).