3-(2,4-dimethoxy-3-methylphenyl)butanal

C13H18O3 — CID 117318171

IUPAC3-(2,4-dimethoxy-3-methylphenyl)butanal
SMILESCOc1ccc(C(C)CC=O)c(OC)c1C
InChIInChI=1S/C13H18O3/c1-9(7-8-14)11-5-6-12(15-3)10(2)13(11)16-4/h5-6,8-9H,7H2,1-4H3
InChIKeyHHAQWLSWPABVNG-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.70
Rot. Bonds5

About 3-(2,4-dimethoxy-3-methylphenyl)butanal

3-(2,4-dimethoxy-3-methylphenyl)butanal (PubChem CID 117318171) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-(2,4-dimethoxy-3-methylphenyl)butanal.

Molecular Properties

Compound Name3-(2,4-dimethoxy-3-methylphenyl)butanal
PubChem CID117318171
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3-(2,4-dimethoxy-3-methylphenyl)butanal
SMILESCOc1ccc(C(C)CC=O)c(OC)c1C
InChIInChI=1S/C13H18O3/c1-9(7-8-14)11-5-6-12(15-3)10(2)13(11)16-4/h5-6,8-9H,7H2,1-4H3
InChIKeyHHAQWLSWPABVNG-UHFFFAOYSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.70
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-(3-chloro-2-methoxy-4-methylphenyl)butanal
CID 117326011
3-(2,4-dimethoxyphenyl)butanal
CID 83834095
3-(5-bromo-2-methoxyphenyl)butanal
CID 83844200
3-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanal
CID 117354146
3-[3-(difluoromethyl)-2-methoxyphenyl]butanal
CID 117328540
3-(5-chloro-2-methoxyphenyl)butanal
CID 83835315
3-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)butanal
CID 117357983
3-(6-hydroxy-2,3-dimethoxyphenyl)butanal
CID 117321701
3-(4-hydroxy-5-methoxy-2,3-dimethylphenyl)butanal
CID 117318153
3-[4-(difluoromethyl)-2-methoxyphenyl]butanal
CID 117328539
1-(2,4-dimethoxy-3-methylphenyl)-1-hydroxy-3-methylbutan-2-one
CID 116835996
1-[(Z)-hex-4-en-2-yl]-2,3,4-trimethoxybenzene
CID 83934116

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxy-3-methylphenyl)butanal?
The IUPAC name of 3-(2,4-dimethoxy-3-methylphenyl)butanal (CID 117318171) is 3-(2,4-dimethoxy-3-methylphenyl)butanal.
What is the SMILES notation for 3-(2,4-dimethoxy-3-methylphenyl)butanal?
The canonical SMILES for 3-(2,4-dimethoxy-3-methylphenyl)butanal is COc1ccc(C(C)CC=O)c(OC)c1C.
What is the InChIKey of 3-(2,4-dimethoxy-3-methylphenyl)butanal?
The InChIKey is HHAQWLSWPABVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-9(7-8-14)11-5-6-12(15-3)10(2)13(11)16-4/h5-6,8-9H,7H2,1-4H3.
What are the key properties of 3-(2,4-dimethoxy-3-methylphenyl)butanal?
3-(2,4-dimethoxy-3-methylphenyl)butanal has a molecular weight of 222.28 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxy-3-methylphenyl)butanal is sourced from PubChem (CID 117318171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).