2-(4-ethoxyphenyl)propanedial

C11H12O3 — CID 3698706

IUPAC2-(4-ethoxyphenyl)propanedial
SMILESCCOc1ccc(C(C=O)C=O)cc1
InChIInChI=1S/C11H12O3/c1-2-14-11-5-3-9(4-6-11)10(7-12)8-13/h3-8,10H,2H2,1H3
InChIKeyUMVPEMMGDFYAMW-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.57
Rot. Bonds5

About 2-(4-ethoxyphenyl)propanedial

2-(4-ethoxyphenyl)propanedial (PubChem CID 3698706) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)propanedial.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)propanedial
PubChem CID3698706
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name2-(4-ethoxyphenyl)propanedial
SMILESCCOc1ccc(C(C=O)C=O)cc1
InChIInChI=1S/C11H12O3/c1-2-14-11-5-3-9(4-6-11)10(7-12)8-13/h3-8,10H,2H2,1H3
InChIKeyUMVPEMMGDFYAMW-UHFFFAOYSA-N
XLogP1.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,3-dioxopropan-2-yl)phenoxy]acetic acid
CID 90967444
N-[(R)-(4-ethoxyphenyl)-(4-methoxyphenyl)methyl]formamide
CID 878899
S-(4-ethoxyphenyl) methanethioate
CID 117033675
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-methylbut-2-enamide
CID 95157068
(4-ethoxyphenyl)-(methylamino)methanol
CID 116954646
methyl 2-(4-ethoxyphenyl)-2-hydroxyacetate
CID 62214123
CID 59409666
CID 59409666
methyl 2-(4-ethoxyphenyl)propanoate
CID 62394502
(3S)-3-acetamido-3-(4-ethoxyphenyl)propanoic acid
CID 686146
[(1S)-1-(4-ethoxyphenyl)ethyl]azanium chloride
CID 89251854
amino-(4-ethoxyphenyl)methanol
CID 116939610
2-(4-ethoxyphenyl)-3-hydroxybutanamide
CID 152610342

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)propanedial?
The IUPAC name of 2-(4-ethoxyphenyl)propanedial (CID 3698706) is 2-(4-ethoxyphenyl)propanedial.
What is the SMILES notation for 2-(4-ethoxyphenyl)propanedial?
The canonical SMILES for 2-(4-ethoxyphenyl)propanedial is CCOc1ccc(C(C=O)C=O)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)propanedial?
The InChIKey is UMVPEMMGDFYAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-2-14-11-5-3-9(4-6-11)10(7-12)8-13/h3-8,10H,2H2,1H3.
What are the key properties of 2-(4-ethoxyphenyl)propanedial?
2-(4-ethoxyphenyl)propanedial has a molecular weight of 192.21 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)propanedial is sourced from PubChem (CID 3698706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).