2-[(2,4-dimethoxyphenyl)methylidene]-3-methylbutanal

C14H18O3 — CID 79016965

IUPAC2-[(2,4-dimethoxyphenyl)methylidene]-3-methylbutanal
SMILESCOc1ccc(C=C(C=O)C(C)C)c(OC)c1
InChIInChI=1S/C14H18O3/c1-10(2)12(9-15)7-11-5-6-13(16-3)8-14(11)17-4/h5-10H,1-4H3
InChIKeyJRYANYIPRQTSDO-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.94
Rot. Bonds5

About 2-[(2,4-dimethoxyphenyl)methylidene]-3-methylbutanal

2-[(2,4-dimethoxyphenyl)methylidene]-3-methylbutanal (PubChem CID 79016965) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methylidene]-3-methylbutanal.

Molecular Properties

Compound Name2-[(2,4-dimethoxyphenyl)methylidene]-3-methylbutanal
PubChem CID79016965
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name2-[(2,4-dimethoxyphenyl)methylidene]-3-methylbutanal
SMILESCOc1ccc(C=C(C=O)C(C)C)c(OC)c1
InChIInChI=1S/C14H18O3/c1-10(2)12(9-15)7-11-5-6-13(16-3)8-14(11)17-4/h5-10H,1-4H3
InChIKeyJRYANYIPRQTSDO-UHFFFAOYSA-N
XLogP2.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.94
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'}

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Related Compounds

(E)-2-bromo-3-(2,4-dimethoxyphenyl)prop-2-enal
CID 143192374
propan-2-yl (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxobutanoate
CID 21237148
2,4-dimethoxy-1-[(Z)-2-nitroprop-1-enyl]benzene
CID 5374508
1-(3-bromo-2-methylprop-1-enyl)-2,4-dimethoxybenzene
CID 79322600
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-methylpropanamide
CID 94833653
(Z)-3-(2,4-dimethoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
CID 83955645
(4-formyl-3-methoxyphenyl) acetate
CID 22633336
O-[(E)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl] N-ethylcarbamothioate
CID 88868771
(E)-4-(2,4-dimethoxyphenyl)-3-methyl-N-propylbut-3-en-2-amine
CID 103093699
(E)-4-(2,4-dimethoxyphenyl)but-3-en-2-amine
CID 83350088
2,4-dimethoxy-1-[2-(4-methylphenyl)prop-1-enyl]benzene
CID 59073216
(Z)-2-[4-[(Z)-1-cyano-2-(2,4-dimethoxyphenyl)ethenyl]phenyl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 6005345

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)methylidene]-3-methylbutanal?
The IUPAC name of 2-[(2,4-dimethoxyphenyl)methylidene]-3-methylbutanal (CID 79016965) is 2-[(2,4-dimethoxyphenyl)methylidene]-3-methylbutanal.
What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)methylidene]-3-methylbutanal?
The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methylidene]-3-methylbutanal is COc1ccc(C=C(C=O)C(C)C)c(OC)c1.
What is the InChIKey of 2-[(2,4-dimethoxyphenyl)methylidene]-3-methylbutanal?
The InChIKey is JRYANYIPRQTSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-10(2)12(9-15)7-11-5-6-13(16-3)8-14(11)17-4/h5-10H,1-4H3.
What are the key properties of 2-[(2,4-dimethoxyphenyl)methylidene]-3-methylbutanal?
2-[(2,4-dimethoxyphenyl)methylidene]-3-methylbutanal has a molecular weight of 234.29 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyphenyl)methylidene]-3-methylbutanal is sourced from PubChem (CID 79016965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).