1,1-diethoxyethane;(Z)-3-phenylprop-2-enal

C15H22O3 — CID 87487130

IUPAC1,1-diethoxyethane;(Z)-3-phenylprop-2-enal
SMILESCCOC(C)OCC.O=C/C=C\c1ccccc1
InChIInChI=1S/C9H8O.C6H14O2/c10-8-4-7-9-5-2-1-3-6-9;1-4-7-6(3)8-5-2/h1-8H;6H,4-5H2,1-3H3/b7-4-;
InChIKeyAGWABWIGXKAPIE-ZULQGGHCSA-N
MW250.34 g/mol
LogP3.30
Rot. Bonds6

About 1,1-diethoxyethane;(Z)-3-phenylprop-2-enal

1,1-diethoxyethane;(Z)-3-phenylprop-2-enal (PubChem CID 87487130) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1,1-diethoxyethane;(Z)-3-phenylprop-2-enal.

Molecular Properties

Compound Name1,1-diethoxyethane;(Z)-3-phenylprop-2-enal
PubChem CID87487130
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name1,1-diethoxyethane;(Z)-3-phenylprop-2-enal
SMILESCCOC(C)OCC.O=C/C=C\c1ccccc1
InChIInChI=1S/C9H8O.C6H14O2/c10-8-4-7-9-5-2-1-3-6-9;1-4-7-6(3)8-5-2/h1-8H;6H,4-5H2,1-3H3/b7-4-;
InChIKeyAGWABWIGXKAPIE-ZULQGGHCSA-N
XLogP3.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-phenylprop-2-enal;propan-2-ol
CID 158457423
1,1-dichloroethane;1,2-dichloroethane;(E)-3-phenylprop-2-enal
CID 174831174
alumane;(E)-3-phenylprop-2-enal
CID 173462374
benzaldehyde;1,1-diethoxyethane;2,2-dimethylpropane-1,1-diol
CID 88673769
2,2-dimethoxyacetaldehyde;(E)-3-phenylprop-2-enal
CID 146635918
(E)-3-phenylprop-2-enal;[(E)-prop-1-enyl]benzene
CID 22568680
ethane-1,2-diol;(Z)-3-phenylprop-2-enal
CID 155351611
pentanedial;3-phenylprop-2-enal
CID 174110085
octadecan-1-amine;(E)-3-phenylprop-2-enal
CID 175548086
1,1-diethoxyethane;2-phenylethylbenzene
CID 66689331
phenol;(E)-3-phenylprop-2-enal
CID 159568112
CID 173401175
CID 173401175

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxyethane;(Z)-3-phenylprop-2-enal?
The IUPAC name of 1,1-diethoxyethane;(Z)-3-phenylprop-2-enal (CID 87487130) is 1,1-diethoxyethane;(Z)-3-phenylprop-2-enal.
What is the SMILES notation for 1,1-diethoxyethane;(Z)-3-phenylprop-2-enal?
The canonical SMILES for 1,1-diethoxyethane;(Z)-3-phenylprop-2-enal is CCOC(C)OCC.O=C/C=C\c1ccccc1.
What is the InChIKey of 1,1-diethoxyethane;(Z)-3-phenylprop-2-enal?
The InChIKey is AGWABWIGXKAPIE-ZULQGGHCSA-N. The full InChI is InChI=1S/C9H8O.C6H14O2/c10-8-4-7-9-5-2-1-3-6-9;1-4-7-6(3)8-5-2/h1-8H;6H,4-5H2,1-3H3/b7-4-;.
What are the key properties of 1,1-diethoxyethane;(Z)-3-phenylprop-2-enal?
1,1-diethoxyethane;(Z)-3-phenylprop-2-enal has a molecular weight of 250.34 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyethane;(Z)-3-phenylprop-2-enal is sourced from PubChem (CID 87487130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).