2,2-dimethoxyacetaldehyde;(E)-3-phenylprop-2-enal

C13H16O4 — CID 146635918

IUPAC2,2-dimethoxyacetaldehyde;(E)-3-phenylprop-2-enal
SMILESCOC(C=O)OC.O=C/C=C/c1ccccc1
InChIInChI=1S/C9H8O.C4H8O3/c10-8-4-7-9-5-2-1-3-6-9;1-6-4(3-5)7-2/h1-8H;3-4H,1-2H3/b7-4+;
InChIKeyOYAZRBCNRCAZGR-KQGICBIGSA-N
MW236.27 g/mol
LogP1.70
Rot. Bonds5

About 2,2-dimethoxyacetaldehyde;(E)-3-phenylprop-2-enal

2,2-dimethoxyacetaldehyde;(E)-3-phenylprop-2-enal (PubChem CID 146635918) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2,2-dimethoxyacetaldehyde;(E)-3-phenylprop-2-enal.

Molecular Properties

Compound Name2,2-dimethoxyacetaldehyde;(E)-3-phenylprop-2-enal
PubChem CID146635918
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2,2-dimethoxyacetaldehyde;(E)-3-phenylprop-2-enal
SMILESCOC(C=O)OC.O=C/C=C/c1ccccc1
InChIInChI=1S/C9H8O.C4H8O3/c10-8-4-7-9-5-2-1-3-6-9;1-6-4(3-5)7-2/h1-8H;3-4H,1-2H3/b7-4+;
InChIKeyOYAZRBCNRCAZGR-KQGICBIGSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 173401175
CID 173401175
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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxyacetaldehyde;(E)-3-phenylprop-2-enal?
The IUPAC name of 2,2-dimethoxyacetaldehyde;(E)-3-phenylprop-2-enal (CID 146635918) is 2,2-dimethoxyacetaldehyde;(E)-3-phenylprop-2-enal.
What is the SMILES notation for 2,2-dimethoxyacetaldehyde;(E)-3-phenylprop-2-enal?
The canonical SMILES for 2,2-dimethoxyacetaldehyde;(E)-3-phenylprop-2-enal is COC(C=O)OC.O=C/C=C/c1ccccc1.
What is the InChIKey of 2,2-dimethoxyacetaldehyde;(E)-3-phenylprop-2-enal?
The InChIKey is OYAZRBCNRCAZGR-KQGICBIGSA-N. The full InChI is InChI=1S/C9H8O.C4H8O3/c10-8-4-7-9-5-2-1-3-6-9;1-6-4(3-5)7-2/h1-8H;3-4H,1-2H3/b7-4+;.
What are the key properties of 2,2-dimethoxyacetaldehyde;(E)-3-phenylprop-2-enal?
2,2-dimethoxyacetaldehyde;(E)-3-phenylprop-2-enal has a molecular weight of 236.27 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxyacetaldehyde;(E)-3-phenylprop-2-enal is sourced from PubChem (CID 146635918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).