1,1-diethoxyethane;4-phenylpent-4-enal;propane-1,2-diol

C20H34O5 — CID 88820617

IUPAC1,1-diethoxyethane;4-phenylpent-4-enal;propane-1,2-diol
SMILESC=C(CCC=O)c1ccccc1.CC(O)CO.CCOC(C)OCC
InChIInChI=1S/C11H12O.C6H14O2.C3H8O2/c1-10(6-5-9-12)11-7-3-2-4-8-11;1-4-7-6(3)8-5-2;1-3(5)2-4/h2-4,7-9H,1,5-6H2;6H,4-5H2,1-3H3;3-5H,2H2,1H3
InChIKeyIELSRVFDPDVEJW-UHFFFAOYSA-N
MW354.49 g/mol
LogP3.44
Rot. Bonds9

About 1,1-diethoxyethane;4-phenylpent-4-enal;propane-1,2-diol

1,1-diethoxyethane;4-phenylpent-4-enal;propane-1,2-diol (PubChem CID 88820617) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is 1,1-diethoxyethane;4-phenylpent-4-enal;propane-1,2-diol.

Molecular Properties

Compound Name1,1-diethoxyethane;4-phenylpent-4-enal;propane-1,2-diol
PubChem CID88820617
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name1,1-diethoxyethane;4-phenylpent-4-enal;propane-1,2-diol
SMILESC=C(CCC=O)c1ccccc1.CC(O)CO.CCOC(C)OCC
InChIInChI=1S/C11H12O.C6H14O2.C3H8O2/c1-10(6-5-9-12)11-7-3-2-4-8-11;1-4-7-6(3)8-5-2;1-3(5)2-4/h2-4,7-9H,1,5-6H2;6H,4-5H2,1-3H3;3-5H,2H2,1H3
InChIKeyIELSRVFDPDVEJW-UHFFFAOYSA-N
XLogP3.44
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.44
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

1,1-diethoxyethane;2-phenylacetaldehyde;propane-1,2,3-triol
CID 87067731
acetaldehyde;1,1-diethoxyethane;propane-1,2-diol
CID 87169922
acetaldehyde;1,1-diethoxyethane;2-phenylpentane-2,4-diol
CID 87322868
4-(4-methoxyphenyl)pent-4-enal
CID 102505314
benzaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,1-diol
CID 88673769
(1-ethyl-5-phenylhexa-1,5-dienyl)benzene
CID 57250345
ethyl benzoate;methoxymethane;propane-1,2-diol
CID 70372869
pent-1-en-2-ylbenzene
CID 521761
2-hydroxy-4-phenylpent-4-enal
CID 134964349
benzoic acid;2-(2-hydroxypropoxy)propan-1-ol;propane-1,2-diol
CID 174975756
5-methylhept-1-en-2-ylbenzene
CID 90870775
ethyl (2R)-2-hydroxy-4-phenylpent-4-enoate
CID 11020407

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxyethane;4-phenylpent-4-enal;propane-1,2-diol?
The IUPAC name of 1,1-diethoxyethane;4-phenylpent-4-enal;propane-1,2-diol (CID 88820617) is 1,1-diethoxyethane;4-phenylpent-4-enal;propane-1,2-diol.
What is the SMILES notation for 1,1-diethoxyethane;4-phenylpent-4-enal;propane-1,2-diol?
The canonical SMILES for 1,1-diethoxyethane;4-phenylpent-4-enal;propane-1,2-diol is C=C(CCC=O)c1ccccc1.CC(O)CO.CCOC(C)OCC.
What is the InChIKey of 1,1-diethoxyethane;4-phenylpent-4-enal;propane-1,2-diol?
The InChIKey is IELSRVFDPDVEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O.C6H14O2.C3H8O2/c1-10(6-5-9-12)11-7-3-2-4-8-11;1-4-7-6(3)8-5-2;1-3(5)2-4/h2-4,7-9H,1,5-6H2;6H,4-5H2,1-3H3;3-5H,2H2,1H3.
What are the key properties of 1,1-diethoxyethane;4-phenylpent-4-enal;propane-1,2-diol?
1,1-diethoxyethane;4-phenylpent-4-enal;propane-1,2-diol has a molecular weight of 354.49 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyethane;4-phenylpent-4-enal;propane-1,2-diol is sourced from PubChem (CID 88820617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).