3,3-diethoxy-2-phenylpropanal

C13H18O3 — CID 174566751

IUPAC3,3-diethoxy-2-phenylpropanal
SMILESCCOC(OCC)C(C=O)c1ccccc1
InChIInChI=1S/C13H18O3/c1-3-15-13(16-4-2)12(10-14)11-8-6-5-7-9-11/h5-10,12-13H,3-4H2,1-2H3
InChIKeyRYDWJKJLMMNYIQ-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.37
Rot. Bonds7

About 3,3-diethoxy-2-phenylpropanal

3,3-diethoxy-2-phenylpropanal (PubChem CID 174566751) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3,3-diethoxy-2-phenylpropanal.

Molecular Properties

Compound Name3,3-diethoxy-2-phenylpropanal
PubChem CID174566751
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3,3-diethoxy-2-phenylpropanal
SMILESCCOC(OCC)C(C=O)c1ccccc1
InChIInChI=1S/C13H18O3/c1-3-15-13(16-4-2)12(10-14)11-8-6-5-7-9-11/h5-10,12-13H,3-4H2,1-2H3
InChIKeyRYDWJKJLMMNYIQ-UHFFFAOYSA-N
XLogP2.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.37
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'}

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Related Compounds

N-[ethoxy(phenyl)methyl]formamide
CID 24975232
(1R)-2,2-diethoxy-1-phenylethanol
CID 24856463
(1-bromo-2,2-diethoxyethyl)benzene
CID 14140193
(E,2S,3R)-2,3-diphenylhex-4-enal
CID 101207780
2-ethoxy-2-phenylethanethiol
CID 151400804
(2R)-2-ethoxy-2-phenylethanol
CID 10654619
2-ethoxy-2-phenoxyacetaldehyde
CID 173336659
(2,2-diethoxy-1-phenylethyl)hydrazine
CID 10823027
dimethyl 2-(2-oxo-1-phenylethyl)propanedioate
CID 10933918
1,3,3-triethoxypropylbenzene
CID 3754405
1-ethoxy-1-phenylpentan-3-one
CID 3736570
2-benzyl-3-phenylbutanedial
CID 175505778

Frequently Asked Questions

What is the IUPAC name of 3,3-diethoxy-2-phenylpropanal?
The IUPAC name of 3,3-diethoxy-2-phenylpropanal (CID 174566751) is 3,3-diethoxy-2-phenylpropanal.
What is the SMILES notation for 3,3-diethoxy-2-phenylpropanal?
The canonical SMILES for 3,3-diethoxy-2-phenylpropanal is CCOC(OCC)C(C=O)c1ccccc1.
What is the InChIKey of 3,3-diethoxy-2-phenylpropanal?
The InChIKey is RYDWJKJLMMNYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-15-13(16-4-2)12(10-14)11-8-6-5-7-9-11/h5-10,12-13H,3-4H2,1-2H3.
What are the key properties of 3,3-diethoxy-2-phenylpropanal?
3,3-diethoxy-2-phenylpropanal has a molecular weight of 222.28 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxy-2-phenylpropanal is sourced from PubChem (CID 174566751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).