1-(3,3-dimethoxypropyl)-2-methylbenzene

C12H18O2 — CID 102208154

IUPAC1-(3,3-dimethoxypropyl)-2-methylbenzene
SMILESCOC(CCc1ccccc1C)OC
InChIInChI=1S/C12H18O2/c1-10-6-4-5-7-11(10)8-9-12(13-2)14-3/h4-7,12H,8-9H2,1-3H3
InChIKeyOFGMBGZJTHNEAD-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.55
Rot. Bonds5

About 1-(3,3-dimethoxypropyl)-2-methylbenzene

1-(3,3-dimethoxypropyl)-2-methylbenzene (PubChem CID 102208154) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-(3,3-dimethoxypropyl)-2-methylbenzene.

Molecular Properties

Compound Name1-(3,3-dimethoxypropyl)-2-methylbenzene
PubChem CID102208154
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-(3,3-dimethoxypropyl)-2-methylbenzene
SMILESCOC(CCc1ccccc1C)OC
InChIInChI=1S/C12H18O2/c1-10-6-4-5-7-11(10)8-9-12(13-2)14-3/h4-7,12H,8-9H2,1-3H3
InChIKeyOFGMBGZJTHNEAD-UHFFFAOYSA-N
XLogP2.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[2-bromo-4-(2-methylphenyl)butyl]-2-methylbenzene
CID 55222765
4,4-dimethyl-1-(2-methylphenyl)pentan-3-amine
CID 43175879
4-methyl-1-(2-methylphenyl)pentan-3-amine
CID 43175902
4-(2-methylphenyl)butan-2-ylhydrazine
CID 105282545
1-methyl-2-[18-(2-methylphenyl)octadecyl]benzene
CID 22919877
4-(2-methylphenyl)-1-propoxybutan-2-ol
CID 105111883
CID 140700178
CID 140700178
CID 57429570
CID 57429570
1-(2-methylphenyl)heptan-3-amine
CID 105125604
1-(4-chloropentyl)-2-methylbenzene
CID 64515868
methoxymethanol;1-methyl-2-propylbenzene
CID 145362481
1-(3-methoxypyrazin-2-yl)-3-(2-methylphenyl)propan-1-amine
CID 105178740

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethoxypropyl)-2-methylbenzene?
The IUPAC name of 1-(3,3-dimethoxypropyl)-2-methylbenzene (CID 102208154) is 1-(3,3-dimethoxypropyl)-2-methylbenzene.
What is the SMILES notation for 1-(3,3-dimethoxypropyl)-2-methylbenzene?
The canonical SMILES for 1-(3,3-dimethoxypropyl)-2-methylbenzene is COC(CCc1ccccc1C)OC.
What is the InChIKey of 1-(3,3-dimethoxypropyl)-2-methylbenzene?
The InChIKey is OFGMBGZJTHNEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-10-6-4-5-7-11(10)8-9-12(13-2)14-3/h4-7,12H,8-9H2,1-3H3.
What are the key properties of 1-(3,3-dimethoxypropyl)-2-methylbenzene?
1-(3,3-dimethoxypropyl)-2-methylbenzene has a molecular weight of 194.27 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethoxypropyl)-2-methylbenzene is sourced from PubChem (CID 102208154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).