2-[(4-methoxy-3-propoxyphenyl)methylidene]-3-methylbutanal

C16H22O3 — CID 79335181

IUPAC2-[(4-methoxy-3-propoxyphenyl)methylidene]-3-methylbutanal
SMILESCCCOc1cc(C=C(C=O)C(C)C)ccc1OC
InChIInChI=1S/C16H22O3/c1-5-8-19-16-10-13(6-7-15(16)18-4)9-14(11-17)12(2)3/h6-7,9-12H,5,8H2,1-4H3
InChIKeyUFWBPJBJCNZQEA-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.72
Rot. Bonds7

About 2-[(4-methoxy-3-propoxyphenyl)methylidene]-3-methylbutanal

2-[(4-methoxy-3-propoxyphenyl)methylidene]-3-methylbutanal (PubChem CID 79335181) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-[(4-methoxy-3-propoxyphenyl)methylidene]-3-methylbutanal.

Molecular Properties

Compound Name2-[(4-methoxy-3-propoxyphenyl)methylidene]-3-methylbutanal
PubChem CID79335181
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name2-[(4-methoxy-3-propoxyphenyl)methylidene]-3-methylbutanal
SMILESCCCOc1cc(C=C(C=O)C(C)C)ccc1OC
InChIInChI=1S/C16H22O3/c1-5-8-19-16-10-13(6-7-15(16)18-4)9-14(11-17)12(2)3/h6-7,9-12H,5,8H2,1-4H3
InChIKeyUFWBPJBJCNZQEA-UHFFFAOYSA-N
XLogP3.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(4-methoxy-3-propoxyphenyl)methylidene]-3-methylbutanal 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

2-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methylbutanal
CID 79335307
4-[2-(chloromethyl)-3-methylbut-1-enyl]-1-methoxy-2-propoxybenzene
CID 79334021
1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]-2-propoxybenzene
CID 115347776
3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-enoic acid
CID 79726677
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-methylbutanal
CID 79335188
(Z)-4-(4-methoxy-3-propoxyphenyl)-N,3-dimethylbut-3-en-2-amine
CID 103093109
3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-en-1-ol
CID 79335246
propan-2-yl (Z)-2-cyano-3-(4-methoxy-3-propoxyphenyl)prop-2-enoate
CID 51167124
2-[(4-methoxy-3-propoxyphenyl)methylidene]butan-1-ol
CID 79334289
[5-[(Z)-2-formyl-3-methylbut-1-enyl]-2-methoxyphenyl] benzoate
CID 25160263
4-(2,2-dibromoethenyl)-2-methoxy-1-propoxybenzene
CID 22970780
2-[(3-methoxy-4-propoxyphenyl)methylidene]-N,3-dimethylbutan-1-amine
CID 79339418

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-propoxyphenyl)methylidene]-3-methylbutanal?
The IUPAC name of 2-[(4-methoxy-3-propoxyphenyl)methylidene]-3-methylbutanal (CID 79335181) is 2-[(4-methoxy-3-propoxyphenyl)methylidene]-3-methylbutanal.
What is the SMILES notation for 2-[(4-methoxy-3-propoxyphenyl)methylidene]-3-methylbutanal?
The canonical SMILES for 2-[(4-methoxy-3-propoxyphenyl)methylidene]-3-methylbutanal is CCCOc1cc(C=C(C=O)C(C)C)ccc1OC.
What is the InChIKey of 2-[(4-methoxy-3-propoxyphenyl)methylidene]-3-methylbutanal?
The InChIKey is UFWBPJBJCNZQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-5-8-19-16-10-13(6-7-15(16)18-4)9-14(11-17)12(2)3/h6-7,9-12H,5,8H2,1-4H3.
What are the key properties of 2-[(4-methoxy-3-propoxyphenyl)methylidene]-3-methylbutanal?
2-[(4-methoxy-3-propoxyphenyl)methylidene]-3-methylbutanal has a molecular weight of 262.35 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-propoxyphenyl)methylidene]-3-methylbutanal is sourced from PubChem (CID 79335181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).