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

C12H16O2 — CID 117283133

IUPAC3-(3-methoxy-5-methylphenyl)butanal
SMILESCOc1cc(C)cc(C(C)CC=O)c1
InChIInChI=1S/C12H16O2/c1-9-6-11(10(2)4-5-13)8-12(7-9)14-3/h5-8,10H,4H2,1-3H3
InChIKeySCLNNHLZVVPOOT-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.70
Rot. Bonds4

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

3-(3-methoxy-5-methylphenyl)butanal (PubChem CID 117283133) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-(3-methoxy-5-methylphenyl)butanal.

Molecular Properties

Compound Name3-(3-methoxy-5-methylphenyl)butanal
PubChem CID117283133
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name3-(3-methoxy-5-methylphenyl)butanal
SMILESCOc1cc(C)cc(C(C)CC=O)c1
InChIInChI=1S/C12H16O2/c1-9-6-11(10(2)4-5-13)8-12(7-9)14-3/h5-8,10H,4H2,1-3H3
InChIKeySCLNNHLZVVPOOT-UHFFFAOYSA-N
XLogP2.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluoro-5-methylphenyl)butanal
CID 117278356
2-(3-methoxy-5-methylphenyl)propan-1-amine
CID 83696098
3-(3-hydroxy-4-methoxy-5-methylphenyl)butanal
CID 117297473
(3S)-3-(3-methoxyphenyl)pentanal
CID 118647969
3-(3-bromo-4,5-dimethoxyphenyl)butanal
CID 117462993
3-(2,4-dimethoxyphenyl)butanal
CID 83834095
3-(3,4-difluoro-5-methylphenyl)butanal
CID 117287779
(1R,2S)-1-amino-1-(3-methoxy-5-methylphenyl)propan-2-ol
CID 130641890
3-(3-tert-butyl-2-methoxy-5-methylphenyl)butanal
CID 117374437
methyl 2,3-dimethyl-5-(4-oxobutan-2-yl)benzoate
CID 117340588
2,2,2-trifluoro-N-[1-(3-methoxy-5-methylphenyl)ethyl]acetamide
CID 118337236
1-[diethylphosphoryl(methoxy)methyl]-3-methoxy-5-methylbenzene
CID 54392795

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-5-methylphenyl)butanal?
The IUPAC name of 3-(3-methoxy-5-methylphenyl)butanal (CID 117283133) is 3-(3-methoxy-5-methylphenyl)butanal.
What is the SMILES notation for 3-(3-methoxy-5-methylphenyl)butanal?
The canonical SMILES for 3-(3-methoxy-5-methylphenyl)butanal is COc1cc(C)cc(C(C)CC=O)c1.
What is the InChIKey of 3-(3-methoxy-5-methylphenyl)butanal?
The InChIKey is SCLNNHLZVVPOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-9-6-11(10(2)4-5-13)8-12(7-9)14-3/h5-8,10H,4H2,1-3H3.
What are the key properties of 3-(3-methoxy-5-methylphenyl)butanal?
3-(3-methoxy-5-methylphenyl)butanal has a molecular weight of 192.26 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-5-methylphenyl)butanal is sourced from PubChem (CID 117283133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).