1-propoxyethoxymethylbenzene

C12H18O2 — CID 141304441

IUPAC1-propoxyethoxymethylbenzene
SMILESCCCOC(C)OCc1ccccc1
InChIInChI=1S/C12H18O2/c1-3-9-13-11(2)14-10-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
InChIKeyGBKCEGSCHWQEHE-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.98
Rot. Bonds6

About 1-propoxyethoxymethylbenzene

1-propoxyethoxymethylbenzene (PubChem CID 141304441) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-propoxyethoxymethylbenzene.

Molecular Properties

Compound Name1-propoxyethoxymethylbenzene
PubChem CID141304441
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-propoxyethoxymethylbenzene
SMILESCCCOC(C)OCc1ccccc1
InChIInChI=1S/C12H18O2/c1-3-9-13-11(2)14-10-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
InChIKeyGBKCEGSCHWQEHE-UHFFFAOYSA-N
XLogP2.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.98
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

[(2R,3S)-3-butoxybutan-2-yl]oxymethylbenzene
CID 57055398
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethylbenzene
CID 153014245
(2S,3S,4S)-3-phenoxy-4-phenylmethoxy-2-propoxypentan-1-ol
CID 121458349
butan-2-yloxymethylbenzene;ethane
CID 161043537
benzyl 2-phenyl-2-propoxyacetate
CID 57015298
1-chloroethoxymethylbenzene
CID 12510706
[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
1-butoxypropan-2-yloxymethylbenzene
CID 12963722
[(1S)-1-phenylmethoxyethyl] acetate
CID 10965388
3-methyl-2-phenylmethoxypentan-1-ol
CID 123785184
1,1-diethoxyethane;2-phenylethylbenzene
CID 66689331
hexan-3-yloxymethylbenzene
CID 20782034

Frequently Asked Questions

What is the IUPAC name of 1-propoxyethoxymethylbenzene?
The IUPAC name of 1-propoxyethoxymethylbenzene (CID 141304441) is 1-propoxyethoxymethylbenzene.
What is the SMILES notation for 1-propoxyethoxymethylbenzene?
The canonical SMILES for 1-propoxyethoxymethylbenzene is CCCOC(C)OCc1ccccc1.
What is the InChIKey of 1-propoxyethoxymethylbenzene?
The InChIKey is GBKCEGSCHWQEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-9-13-11(2)14-10-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3.
What are the key properties of 1-propoxyethoxymethylbenzene?
1-propoxyethoxymethylbenzene has a molecular weight of 194.27 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propoxyethoxymethylbenzene is sourced from PubChem (CID 141304441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).