3-(but-3-enoxymethyl)-4-methoxybenzaldehyde

C13H16O3 — CID 62031393

IUPAC3-(but-3-enoxymethyl)-4-methoxybenzaldehyde
SMILESC=CCCOCc1cc(C=O)ccc1OC
InChIInChI=1S/C13H16O3/c1-3-4-7-16-10-12-8-11(9-14)5-6-13(12)15-2/h3,5-6,8-9H,1,4,7,10H2,2H3
InChIKeyRRGRYACVHBSWAY-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.60
Rot. Bonds7

About 3-(but-3-enoxymethyl)-4-methoxybenzaldehyde

3-(but-3-enoxymethyl)-4-methoxybenzaldehyde (PubChem CID 62031393) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-(but-3-enoxymethyl)-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-(but-3-enoxymethyl)-4-methoxybenzaldehyde
PubChem CID62031393
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3-(but-3-enoxymethyl)-4-methoxybenzaldehyde
SMILESC=CCCOCc1cc(C=O)ccc1OC
InChIInChI=1S/C13H16O3/c1-3-4-7-16-10-12-8-11(9-14)5-6-13(12)15-2/h3,5-6,8-9H,1,4,7,10H2,2H3
InChIKeyRRGRYACVHBSWAY-UHFFFAOYSA-N
XLogP2.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(but-3-enoxymethyl)-4-methoxybenzaldehyde 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

4-methoxy-3-[2-(2-methylpropoxy)ethoxymethyl]benzaldehyde
CID 106448329
3-hept-6-enoxy-4-methoxybenzaldehyde
CID 107007313
4-prop-2-enoxy-3-(prop-2-enoxymethyl)benzaldehyde
CID 10704725
3-[(dimethylamino)methyl]-4-methoxybenzaldehyde
CID 3159838
3-[(3-chlorophenyl)methoxymethyl]-4-methoxybenzaldehyde
CID 65126517
3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxybenzaldehyde
CID 102722538
3-[(2-fluorophenoxy)methyl]-4-methoxybenzaldehyde
CID 818604
3-[(4-tert-butylphenoxy)methyl]-4-methoxybenzaldehyde
CID 673672
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
3-[(3-fluorophenoxy)methyl]-4-methoxybenzaldehyde
CID 3503454
(5-formyl-2-methoxyphenyl)methyl benzoate
CID 11558087
3-[(2-bromo-4-methylphenoxy)methyl]-4-methoxybenzaldehyde
CID 60778594

Frequently Asked Questions

What is the IUPAC name of 3-(but-3-enoxymethyl)-4-methoxybenzaldehyde?
The IUPAC name of 3-(but-3-enoxymethyl)-4-methoxybenzaldehyde (CID 62031393) is 3-(but-3-enoxymethyl)-4-methoxybenzaldehyde.
What is the SMILES notation for 3-(but-3-enoxymethyl)-4-methoxybenzaldehyde?
The canonical SMILES for 3-(but-3-enoxymethyl)-4-methoxybenzaldehyde is C=CCCOCc1cc(C=O)ccc1OC.
What is the InChIKey of 3-(but-3-enoxymethyl)-4-methoxybenzaldehyde?
The InChIKey is RRGRYACVHBSWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-4-7-16-10-12-8-11(9-14)5-6-13(12)15-2/h3,5-6,8-9H,1,4,7,10H2,2H3.
What are the key properties of 3-(but-3-enoxymethyl)-4-methoxybenzaldehyde?
3-(but-3-enoxymethyl)-4-methoxybenzaldehyde has a molecular weight of 220.27 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-3-enoxymethyl)-4-methoxybenzaldehyde is sourced from PubChem (CID 62031393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).