4-(diethoxymethyl)benzaldehyde

C12H16O3 — CID 595993

IUPAC4-(diethoxymethyl)benzaldehyde
SMILESCCOC(OCC)c1ccc(C=O)cc1
InChIInChI=1S/C12H16O3/c1-3-14-12(15-4-2)11-7-5-10(9-13)6-8-11/h5-9,12H,3-4H2,1-2H3
InChIKeyHTMXMFARWHNJDW-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.57
Rot. Bonds6

About 4-(diethoxymethyl)benzaldehyde

4-(diethoxymethyl)benzaldehyde (PubChem CID 595993) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 4-(diethoxymethyl)benzaldehyde.

Molecular Properties

Compound Name4-(diethoxymethyl)benzaldehyde
PubChem CID595993
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name4-(diethoxymethyl)benzaldehyde
SMILESCCOC(OCC)c1ccc(C=O)cc1
InChIInChI=1S/C12H16O3/c1-3-14-12(15-4-2)11-7-5-10(9-13)6-8-11/h5-9,12H,3-4H2,1-2H3
InChIKeyHTMXMFARWHNJDW-UHFFFAOYSA-N
XLogP2.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.57
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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Frequently Asked Questions

What is the IUPAC name of 4-(diethoxymethyl)benzaldehyde?
The IUPAC name of 4-(diethoxymethyl)benzaldehyde (CID 595993) is 4-(diethoxymethyl)benzaldehyde.
What is the SMILES notation for 4-(diethoxymethyl)benzaldehyde?
The canonical SMILES for 4-(diethoxymethyl)benzaldehyde is CCOC(OCC)c1ccc(C=O)cc1.
What is the InChIKey of 4-(diethoxymethyl)benzaldehyde?
The InChIKey is HTMXMFARWHNJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-3-14-12(15-4-2)11-7-5-10(9-13)6-8-11/h5-9,12H,3-4H2,1-2H3.
What are the key properties of 4-(diethoxymethyl)benzaldehyde?
4-(diethoxymethyl)benzaldehyde has a molecular weight of 208.26 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethoxymethyl)benzaldehyde is sourced from PubChem (CID 595993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).