3-(2,4-dimethoxyphenyl)butanal

C12H16O3 — CID 83834095

IUPAC3-(2,4-dimethoxyphenyl)butanal
SMILESCOc1ccc(C(C)CC=O)c(OC)c1
InChIInChI=1S/C12H16O3/c1-9(6-7-13)11-5-4-10(14-2)8-12(11)15-3/h4-5,7-9H,6H2,1-3H3
InChIKeyWTEMINZJIBOPTP-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.40
Rot. Bonds5

About 3-(2,4-dimethoxyphenyl)butanal

3-(2,4-dimethoxyphenyl)butanal (PubChem CID 83834095) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)butanal.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)butanal
PubChem CID83834095
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-(2,4-dimethoxyphenyl)butanal
SMILESCOc1ccc(C(C)CC=O)c(OC)c1
InChIInChI=1S/C12H16O3/c1-9(6-7-13)11-5-4-10(14-2)8-12(11)15-3/h4-5,7-9H,6H2,1-3H3
InChIKeyWTEMINZJIBOPTP-UHFFFAOYSA-N
XLogP2.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(difluoromethyl)-2-methoxyphenyl]butanal
CID 117328539
3-[2-(dimethylamino)-5-methoxyphenyl]butanal
CID 117316725
2-(2,4-dimethoxyphenyl)propanedial
CID 98587471
3-(5-bromo-2-methoxyphenyl)butanal
CID 83844200
3-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanal
CID 117398999
3-(2,4-dimethoxyphenyl)-N-methylbutan-1-amine
CID 79018777
3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117344835
3-(5-chloro-2-methoxyphenyl)butanal
CID 83835315
3-(2,4-dimethoxy-3-methylphenyl)butanal
CID 117318171
3-[2,4-bis(phenylmethoxy)phenyl]butanal
CID 138513595
3-(4-fluoro-2-methoxy-5-methylphenyl)butanal
CID 117300280
(1S)-1-(2,4-dimethoxyphenyl)ethanol
CID 25324308

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)butanal?
The IUPAC name of 3-(2,4-dimethoxyphenyl)butanal (CID 83834095) is 3-(2,4-dimethoxyphenyl)butanal.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)butanal?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)butanal is COc1ccc(C(C)CC=O)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)butanal?
The InChIKey is WTEMINZJIBOPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-9(6-7-13)11-5-4-10(14-2)8-12(11)15-3/h4-5,7-9H,6H2,1-3H3.
What are the key properties of 3-(2,4-dimethoxyphenyl)butanal?
3-(2,4-dimethoxyphenyl)butanal has a molecular weight of 208.26 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)butanal is sourced from PubChem (CID 83834095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).