3-[2,6-dimethyl-4-(2-methylprop-2-enoxy)phenyl]-2-methylbenzaldehyde

C20H22O2 — CID 59544220

IUPAC3-[2,6-dimethyl-4-(2-methylprop-2-enoxy)phenyl]-2-methylbenzaldehyde
SMILESC=C(C)COc1cc(C)c(-c2cccc(C=O)c2C)c(C)c1
InChIInChI=1S/C20H22O2/c1-13(2)12-22-18-9-14(3)20(15(4)10-18)19-8-6-7-17(11-21)16(19)5/h6-11H,1,12H2,2-5H3
InChIKeyXFAAZZJAFQTGIU-UHFFFAOYSA-N
MW294.39 g/mol
LogP5.05
Rot. Bonds5

About 3-[2,6-dimethyl-4-(2-methylprop-2-enoxy)phenyl]-2-methylbenzaldehyde

3-[2,6-dimethyl-4-(2-methylprop-2-enoxy)phenyl]-2-methylbenzaldehyde (PubChem CID 59544220) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is 3-[2,6-dimethyl-4-(2-methylprop-2-enoxy)phenyl]-2-methylbenzaldehyde.

Molecular Properties

Compound Name3-[2,6-dimethyl-4-(2-methylprop-2-enoxy)phenyl]-2-methylbenzaldehyde
PubChem CID59544220
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Name3-[2,6-dimethyl-4-(2-methylprop-2-enoxy)phenyl]-2-methylbenzaldehyde
SMILESC=C(C)COc1cc(C)c(-c2cccc(C=O)c2C)c(C)c1
InChIInChI=1S/C20H22O2/c1-13(2)12-22-18-9-14(3)20(15(4)10-18)19-8-6-7-17(11-21)16(19)5/h6-11H,1,12H2,2-5H3
InChIKeyXFAAZZJAFQTGIU-UHFFFAOYSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.39
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]-2-methylbutan-2-yl] acetate
CID 58083007
tert-butyl N-[3-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]propyl]carbamate
CID 58082958
3-[[5-(3-formyl-2-methylphenyl)-4,6-dimethyl-2-pyridinyl]oxy]propyl acetate
CID 143796696
3-(4-hydroxy-2-methoxy-6-methylphenyl)-2-methylbenzaldehyde
CID 89022772
3-(3-formyl-2-methylphenyl)-2-methylbenzaldehyde
CID 86188059
2-chloro-3-(2-methylprop-2-enoxy)benzaldehyde
CID 117300814
3-ethoxy-2-(2-methylprop-2-enoxy)benzaldehyde
CID 43174565
3-[4-(3-formyl-2-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-methylbenzaldehyde
CID 10806410
3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethoxyphenyl]-2-methylbenzaldehyde
CID 59544272
3-[3-(2-hydroxyethoxy)-2-methylphenyl]-2-methylbenzaldehyde
CID 59544470
2-(2-methylprop-2-enoxy)-3-prop-2-enylbenzaldehyde
CID 54849707
[3-[4-(2-aminoethoxy)-2,6-dimethylphenyl]-2-methylphenyl]methyl acetate
CID 58083163

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dimethyl-4-(2-methylprop-2-enoxy)phenyl]-2-methylbenzaldehyde?
The IUPAC name of 3-[2,6-dimethyl-4-(2-methylprop-2-enoxy)phenyl]-2-methylbenzaldehyde (CID 59544220) is 3-[2,6-dimethyl-4-(2-methylprop-2-enoxy)phenyl]-2-methylbenzaldehyde.
What is the SMILES notation for 3-[2,6-dimethyl-4-(2-methylprop-2-enoxy)phenyl]-2-methylbenzaldehyde?
The canonical SMILES for 3-[2,6-dimethyl-4-(2-methylprop-2-enoxy)phenyl]-2-methylbenzaldehyde is C=C(C)COc1cc(C)c(-c2cccc(C=O)c2C)c(C)c1.
What is the InChIKey of 3-[2,6-dimethyl-4-(2-methylprop-2-enoxy)phenyl]-2-methylbenzaldehyde?
The InChIKey is XFAAZZJAFQTGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2/c1-13(2)12-22-18-9-14(3)20(15(4)10-18)19-8-6-7-17(11-21)16(19)5/h6-11H,1,12H2,2-5H3.
What are the key properties of 3-[2,6-dimethyl-4-(2-methylprop-2-enoxy)phenyl]-2-methylbenzaldehyde?
3-[2,6-dimethyl-4-(2-methylprop-2-enoxy)phenyl]-2-methylbenzaldehyde has a molecular weight of 294.39 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dimethyl-4-(2-methylprop-2-enoxy)phenyl]-2-methylbenzaldehyde is sourced from PubChem (CID 59544220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).