3-(3-hydroxy-4-methoxy-5-methylphenyl)butanal

C12H16O3 — CID 117297473

IUPAC3-(3-hydroxy-4-methoxy-5-methylphenyl)butanal
SMILESCOc1c(C)cc(C(C)CC=O)cc1O
InChIInChI=1S/C12H16O3/c1-8(4-5-13)10-6-9(2)12(15-3)11(14)7-10/h5-8,14H,4H2,1-3H3
InChIKeyGIVUQJGVGRZEBX-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.40
Rot. Bonds4

About 3-(3-hydroxy-4-methoxy-5-methylphenyl)butanal

3-(3-hydroxy-4-methoxy-5-methylphenyl)butanal (PubChem CID 117297473) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-(3-hydroxy-4-methoxy-5-methylphenyl)butanal.

Molecular Properties

Compound Name3-(3-hydroxy-4-methoxy-5-methylphenyl)butanal
PubChem CID117297473
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-(3-hydroxy-4-methoxy-5-methylphenyl)butanal
SMILESCOc1c(C)cc(C(C)CC=O)cc1O
InChIInChI=1S/C12H16O3/c1-8(4-5-13)10-6-9(2)12(15-3)11(14)7-10/h5-8,14H,4H2,1-3H3
InChIKeyGIVUQJGVGRZEBX-UHFFFAOYSA-N
XLogP2.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanal
CID 117349239
3-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)butanal
CID 117358740
3-(2-fluoro-3,4-dimethoxy-5-methylphenyl)butanal
CID 117353374
methyl 2,3-dimethyl-5-(4-oxobutan-2-yl)benzoate
CID 117340588
5-(1-amino-2-hydroxyethyl)-2-methoxy-3-methylphenol
CID 117287047
3-(3-methoxy-5-methylphenyl)butanal
CID 117283133
3-(3-bromo-4,5-dimethoxyphenyl)butanal
CID 117462993
3-(3,5-dimethyl-4-phenylmethoxyphenyl)butanal
CID 117453947
3-(3,4-difluoro-5-methylphenyl)butanal
CID 117287779
3-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)butanal
CID 117332008
3-amino-2-(3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid
CID 117323026
3-(2-hydroxy-4,5-dimethylphenyl)butanal
CID 117283147

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-4-methoxy-5-methylphenyl)butanal?
The IUPAC name of 3-(3-hydroxy-4-methoxy-5-methylphenyl)butanal (CID 117297473) is 3-(3-hydroxy-4-methoxy-5-methylphenyl)butanal.
What is the SMILES notation for 3-(3-hydroxy-4-methoxy-5-methylphenyl)butanal?
The canonical SMILES for 3-(3-hydroxy-4-methoxy-5-methylphenyl)butanal is COc1c(C)cc(C(C)CC=O)cc1O.
What is the InChIKey of 3-(3-hydroxy-4-methoxy-5-methylphenyl)butanal?
The InChIKey is GIVUQJGVGRZEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-8(4-5-13)10-6-9(2)12(15-3)11(14)7-10/h5-8,14H,4H2,1-3H3.
What are the key properties of 3-(3-hydroxy-4-methoxy-5-methylphenyl)butanal?
3-(3-hydroxy-4-methoxy-5-methylphenyl)butanal has a molecular weight of 208.26 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-4-methoxy-5-methylphenyl)butanal is sourced from PubChem (CID 117297473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).