2-(2,3-dimethoxyphenyl)butanal

C12H16O3 — CID 24973232

IUPAC2-(2,3-dimethoxyphenyl)butanal
SMILESCCC(C=O)c1cccc(OC)c1OC
InChIInChI=1S/C12H16O3/c1-4-9(8-13)10-6-5-7-11(14-2)12(10)15-3/h5-9H,4H2,1-3H3
InChIKeySHBCJIJLVABTHH-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.40
Rot. Bonds5

About 2-(2,3-dimethoxyphenyl)butanal

2-(2,3-dimethoxyphenyl)butanal (PubChem CID 24973232) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-(2,3-dimethoxyphenyl)butanal.

Molecular Properties

Compound Name2-(2,3-dimethoxyphenyl)butanal
PubChem CID24973232
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2-(2,3-dimethoxyphenyl)butanal
SMILESCCC(C=O)c1cccc(OC)c1OC
InChIInChI=1S/C12H16O3/c1-4-9(8-13)10-6-5-7-11(14-2)12(10)15-3/h5-9H,4H2,1-3H3
InChIKeySHBCJIJLVABTHH-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

2-(2-methoxy-3-methylphenyl)butanal
CID 83830164
[(E)-[(2S)-2-(2,3-dimethoxyphenyl)butylidene]amino]urea
CID 92530048
1-(1-fluoropropyl)-2,3-dimethoxybenzene
CID 91020266
propanal;1,2,3-trimethoxybenzene
CID 174975216
(1S)-1-(2,3-dimethoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171218798
1,1-bis(2,3-dimethoxyphenyl)propan-2-yl propanoate
CID 145114248
1-(2,3-dimethoxyphenyl)-3-methylpentan-1-ol
CID 65151048
1-(2,3-dimethoxyphenyl)-1-propoxybutan-2-one
CID 83224989
ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]butanoate
CID 62394370
(1S)-1-(2,3-dimethoxyphenyl)ethane-1,2-diamine
CID 55278892
N-[1-(2,3-dimethoxyphenyl)propyl]-2-methylpropan-1-amine
CID 133148533
(2S)-2-amino-2-(2,3-dimethoxyphenyl)ethanol
CID 55278202

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethoxyphenyl)butanal?
The IUPAC name of 2-(2,3-dimethoxyphenyl)butanal (CID 24973232) is 2-(2,3-dimethoxyphenyl)butanal.
What is the SMILES notation for 2-(2,3-dimethoxyphenyl)butanal?
The canonical SMILES for 2-(2,3-dimethoxyphenyl)butanal is CCC(C=O)c1cccc(OC)c1OC.
What is the InChIKey of 2-(2,3-dimethoxyphenyl)butanal?
The InChIKey is SHBCJIJLVABTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-9(8-13)10-6-5-7-11(14-2)12(10)15-3/h5-9H,4H2,1-3H3.
What are the key properties of 2-(2,3-dimethoxyphenyl)butanal?
2-(2,3-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 2-(2,3-dimethoxyphenyl)butanal is sourced from PubChem (CID 24973232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).