2-(3-ethoxy-4-propoxyphenyl)acetaldehyde

C13H18O3 — CID 82362954

IUPAC2-(3-ethoxy-4-propoxyphenyl)acetaldehyde
SMILESCCCOc1ccc(CC=O)cc1OCC
InChIInChI=1S/C13H18O3/c1-3-9-16-12-6-5-11(7-8-14)10-13(12)15-4-2/h5-6,8,10H,3-4,7,9H2,1-2H3
InChIKeyJKMNAZGNGJXUJI-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.62
Rot. Bonds7

About 2-(3-ethoxy-4-propoxyphenyl)acetaldehyde

2-(3-ethoxy-4-propoxyphenyl)acetaldehyde (PubChem CID 82362954) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-(3-ethoxy-4-propoxyphenyl)acetaldehyde.

Molecular Properties

Compound Name2-(3-ethoxy-4-propoxyphenyl)acetaldehyde
PubChem CID82362954
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-(3-ethoxy-4-propoxyphenyl)acetaldehyde
SMILESCCCOc1ccc(CC=O)cc1OCC
InChIInChI=1S/C13H18O3/c1-3-9-16-12-6-5-11(7-8-14)10-13(12)15-4-2/h5-6,8,10H,3-4,7,9H2,1-2H3
InChIKeyJKMNAZGNGJXUJI-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(3-ethoxy-4-propoxyphenyl)acetate
CID 7139426
N-[(3-ethoxy-4-propoxyphenyl)methyl]propan-1-amine
CID 2104080
2-(3-ethoxy-4-hydroxyphenyl)acetaldehyde
CID 54156927
1-(3-ethoxy-4-propoxyphenyl)propan-2-ol
CID 82161162
N-[(3-ethoxy-4-propoxyphenyl)methyl]-2-methylpropan-1-amine
CID 29227521
4-[[(3-ethoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid
CID 29227556
1,2-diethoxy-4-propylbenzene
CID 3995471
2-amino-3-(3-ethoxy-4-propoxyphenyl)propanoic acid
CID 170879715
N,N-diethyl-2-(4-prop-2-enyl-2-propoxyphenoxy)acetamide
CID 3026092
ethane;1-ethoxy-2-propoxybenzene;formic acid
CID 142473049
2-[2-[(3-ethoxy-4-propoxyphenyl)methylamino]ethoxy]ethanol
CID 29227627
potassium;hydride;2-methoxy-4-prop-2-enyl-1-propoxybenzene
CID 175484509

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-propoxyphenyl)acetaldehyde?
The IUPAC name of 2-(3-ethoxy-4-propoxyphenyl)acetaldehyde (CID 82362954) is 2-(3-ethoxy-4-propoxyphenyl)acetaldehyde.
What is the SMILES notation for 2-(3-ethoxy-4-propoxyphenyl)acetaldehyde?
The canonical SMILES for 2-(3-ethoxy-4-propoxyphenyl)acetaldehyde is CCCOc1ccc(CC=O)cc1OCC.
What is the InChIKey of 2-(3-ethoxy-4-propoxyphenyl)acetaldehyde?
The InChIKey is JKMNAZGNGJXUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-9-16-12-6-5-11(7-8-14)10-13(12)15-4-2/h5-6,8,10H,3-4,7,9H2,1-2H3.
What are the key properties of 2-(3-ethoxy-4-propoxyphenyl)acetaldehyde?
2-(3-ethoxy-4-propoxyphenyl)acetaldehyde has a molecular weight of 222.28 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-propoxyphenyl)acetaldehyde is sourced from PubChem (CID 82362954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).