3-ethoxy-4-(1-oxopropan-2-yl)benzaldehyde

C12H14O3 — CID 134640111

IUPAC3-ethoxy-4-(1-oxopropan-2-yl)benzaldehyde
SMILESCCOc1cc(C=O)ccc1C(C)C=O
InChIInChI=1S/C12H14O3/c1-3-15-12-6-10(8-14)4-5-11(12)9(2)7-13/h4-9H,3H2,1-2H3
InChIKeyKQMBIVAJCYWXQK-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.20
Rot. Bonds5

About 3-ethoxy-4-(1-oxopropan-2-yl)benzaldehyde

3-ethoxy-4-(1-oxopropan-2-yl)benzaldehyde (PubChem CID 134640111) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-ethoxy-4-(1-oxopropan-2-yl)benzaldehyde.

Molecular Properties

Compound Name3-ethoxy-4-(1-oxopropan-2-yl)benzaldehyde
PubChem CID134640111
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name3-ethoxy-4-(1-oxopropan-2-yl)benzaldehyde
SMILESCCOc1cc(C=O)ccc1C(C)C=O
InChIInChI=1S/C12H14O3/c1-3-15-12-6-10(8-14)4-5-11(12)9(2)7-13/h4-9H,3H2,1-2H3
InChIKeyKQMBIVAJCYWXQK-UHFFFAOYSA-N
XLogP2.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-ethoxy-4-(1-oxopropan-2-yl)benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[1-(2-ethoxy-4-formylphenyl)ethyl] (E)-but-2-enedioate
CID 141176541
4-ethoxy-3-(1-hydroxyethoxy)benzaldehyde
CID 21404165
3-[(2R)-butan-2-yl]-4-ethoxybenzaldehyde
CID 86324040
4-ethoxy-3-ethylbenzaldehyde
CID 53410104
3-ethoxy-4-hydroxybenzaldehyde;formic acid
CID 175904717
4-(2-ethoxy-4-formylphenoxy)-3-methoxybenzaldehyde
CID 174408807
3-ethoxy-4-(2-methylprop-2-enoxy)benzaldehyde
CID 22343686
2-[5-(difluoromethyl)-2-ethoxyphenyl]propanal
CID 134639427
3-ethoxy-4-[6-(2-ethoxy-4-formylphenoxy)hex-3-enoxy]benzaldehyde
CID 168878587
3-(2-ethoxy-4-formylphenoxy)butanamide
CID 123605101
4-[3-(diethylamino)-2-methylpropoxy]-3-ethoxybenzaldehyde
CID 82037892
2-(2-ethoxy-4-formylphenoxy)butanoic acid
CID 64662356

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(1-oxopropan-2-yl)benzaldehyde?
The IUPAC name of 3-ethoxy-4-(1-oxopropan-2-yl)benzaldehyde (CID 134640111) is 3-ethoxy-4-(1-oxopropan-2-yl)benzaldehyde.
What is the SMILES notation for 3-ethoxy-4-(1-oxopropan-2-yl)benzaldehyde?
The canonical SMILES for 3-ethoxy-4-(1-oxopropan-2-yl)benzaldehyde is CCOc1cc(C=O)ccc1C(C)C=O.
What is the InChIKey of 3-ethoxy-4-(1-oxopropan-2-yl)benzaldehyde?
The InChIKey is KQMBIVAJCYWXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-3-15-12-6-10(8-14)4-5-11(12)9(2)7-13/h4-9H,3H2,1-2H3.
What are the key properties of 3-ethoxy-4-(1-oxopropan-2-yl)benzaldehyde?
3-ethoxy-4-(1-oxopropan-2-yl)benzaldehyde has a molecular weight of 206.24 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(1-oxopropan-2-yl)benzaldehyde is sourced from PubChem (CID 134640111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).