acetaldehyde;1,1-diethoxyethane;2-phenylpentane-2,4-diol

C19H34O5 — CID 87322868

IUPACacetaldehyde;1,1-diethoxyethane;2-phenylpentane-2,4-diol
SMILESCC(O)CC(C)(O)c1ccccc1.CC=O.CCOC(C)OCC
InChIInChI=1S/C11H16O2.C6H14O2.C2H4O/c1-9(12)8-11(2,13)10-6-4-3-5-7-10;1-4-7-6(3)8-5-2;1-2-3/h3-7,9,12-13H,8H2,1-2H3;6H,4-5H2,1-3H3;2H,1H3
InChIKeyMCPXYPLFBSGQNG-UHFFFAOYSA-N
MW342.48 g/mol
LogP3.28
Rot. Bonds7

About acetaldehyde;1,1-diethoxyethane;2-phenylpentane-2,4-diol

acetaldehyde;1,1-diethoxyethane;2-phenylpentane-2,4-diol (PubChem CID 87322868) has the molecular formula C19H34O5 and a molecular weight of 342.48 g/mol. Its IUPAC name is acetaldehyde;1,1-diethoxyethane;2-phenylpentane-2,4-diol.

Molecular Properties

Compound Nameacetaldehyde;1,1-diethoxyethane;2-phenylpentane-2,4-diol
PubChem CID87322868
Molecular FormulaC19H34O5
Molecular Weight342.48 g/mol
Exact Mass342.24
IUPAC Nameacetaldehyde;1,1-diethoxyethane;2-phenylpentane-2,4-diol
SMILESCC(O)CC(C)(O)c1ccccc1.CC=O.CCOC(C)OCC
InChIInChI=1S/C11H16O2.C6H14O2.C2H4O/c1-9(12)8-11(2,13)10-6-4-3-5-7-10;1-4-7-6(3)8-5-2;1-2-3/h3-7,9,12-13H,8H2,1-2H3;6H,4-5H2,1-3H3;2H,1H3
InChIKeyMCPXYPLFBSGQNG-UHFFFAOYSA-N
XLogP3.28
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.28
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

benzaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,1-diol
CID 88673769
acetaldehyde;1,1-diethoxyethane;propane-1,2-diol
CID 87169922
1-(1,3-dihydroxy-1-phenylbutoxy)-1-phenylbutane-1,3-diol
CID 173407184
1,1-diethoxyethane;2-phenylacetaldehyde;propane-1,2,3-triol
CID 87067731
(2R)-4-methyl-4-phenylpentan-2-ol
CID 69029171
1,1-diethoxyethane;4-phenylpent-4-enal;propane-1,2-diol
CID 88820617
acetaldehyde;butane;1,1-diethoxyethane
CID 87162704
1,1-diethoxyethane;(Z)-3-phenylprop-2-enal
CID 87487130
2-ethoxycarbonyl-4-hydroxy-4-phenylpentanoic acid
CID 113360333
(2R)-3,3-diethoxy-1,1-diphenylpropane-1,2-diol
CID 129388666
2-ethoxycarbonyl-4-hydroxy-2-phenylpentanoic acid
CID 113360489
1,1-diethoxyethane;2-phenylethylbenzene
CID 66689331

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;1,1-diethoxyethane;2-phenylpentane-2,4-diol?
The IUPAC name of acetaldehyde;1,1-diethoxyethane;2-phenylpentane-2,4-diol (CID 87322868) is acetaldehyde;1,1-diethoxyethane;2-phenylpentane-2,4-diol.
What is the SMILES notation for acetaldehyde;1,1-diethoxyethane;2-phenylpentane-2,4-diol?
The canonical SMILES for acetaldehyde;1,1-diethoxyethane;2-phenylpentane-2,4-diol is CC(O)CC(C)(O)c1ccccc1.CC=O.CCOC(C)OCC.
What is the InChIKey of acetaldehyde;1,1-diethoxyethane;2-phenylpentane-2,4-diol?
The InChIKey is MCPXYPLFBSGQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2.C6H14O2.C2H4O/c1-9(12)8-11(2,13)10-6-4-3-5-7-10;1-4-7-6(3)8-5-2;1-2-3/h3-7,9,12-13H,8H2,1-2H3;6H,4-5H2,1-3H3;2H,1H3.
What are the key properties of acetaldehyde;1,1-diethoxyethane;2-phenylpentane-2,4-diol?
acetaldehyde;1,1-diethoxyethane;2-phenylpentane-2,4-diol has a molecular weight of 342.48 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;1,1-diethoxyethane;2-phenylpentane-2,4-diol is sourced from PubChem (CID 87322868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).