1,3,4-trimethoxybutan-2-yloxymethylbenzene

C14H22O4 — CID 561767

IUPAC1,3,4-trimethoxybutan-2-yloxymethylbenzene
SMILESCOCC(OC)C(COC)OCc1ccccc1
InChIInChI=1S/C14H22O4/c1-15-10-13(17-3)14(11-16-2)18-9-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3
InChIKeyBJUPZJNRIVKFSE-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.88
Rot. Bonds9

About 1,3,4-trimethoxybutan-2-yloxymethylbenzene

1,3,4-trimethoxybutan-2-yloxymethylbenzene (PubChem CID 561767) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1,3,4-trimethoxybutan-2-yloxymethylbenzene.

Molecular Properties

Compound Name1,3,4-trimethoxybutan-2-yloxymethylbenzene
PubChem CID561767
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name1,3,4-trimethoxybutan-2-yloxymethylbenzene
SMILESCOCC(OC)C(COC)OCc1ccccc1
InChIInChI=1S/C14H22O4/c1-15-10-13(17-3)14(11-16-2)18-9-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3
InChIKeyBJUPZJNRIVKFSE-UHFFFAOYSA-N
XLogP1.88
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[methoxy-[methoxy(phenylmethoxy)methoxy]methoxy]methylbenzene
CID 57002488
3-methoxy-N-methyl-2-phenylmethoxypropan-1-amine
CID 103227745
[(2R,3R)-1,4-dibromo-3-phenylmethoxybutan-2-yl]oxymethylbenzene
CID 101207998
(1-methoxy-2-phenylmethoxy-3-propan-2-yloxypropyl) acetate
CID 19748418
methoxymethylbenzene;silane
CID 174277199
methoxymethylbenzene;vanadium
CID 167445376
[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
CID 99647470
1-propoxyethoxymethylbenzene
CID 141304441
[(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate
CID 10806920
(2R,3R)-2-phenylmethoxybutane-1,3-diol
CID 130609358
2-methoxy-2-phenylmethoxyacetaldehyde
CID 87601586
[(1R)-1-methoxyprop-2-enoxy]methylbenzene
CID 126647784

Frequently Asked Questions

What is the IUPAC name of 1,3,4-trimethoxybutan-2-yloxymethylbenzene?
The IUPAC name of 1,3,4-trimethoxybutan-2-yloxymethylbenzene (CID 561767) is 1,3,4-trimethoxybutan-2-yloxymethylbenzene.
What is the SMILES notation for 1,3,4-trimethoxybutan-2-yloxymethylbenzene?
The canonical SMILES for 1,3,4-trimethoxybutan-2-yloxymethylbenzene is COCC(OC)C(COC)OCc1ccccc1.
What is the InChIKey of 1,3,4-trimethoxybutan-2-yloxymethylbenzene?
The InChIKey is BJUPZJNRIVKFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-15-10-13(17-3)14(11-16-2)18-9-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3.
What are the key properties of 1,3,4-trimethoxybutan-2-yloxymethylbenzene?
1,3,4-trimethoxybutan-2-yloxymethylbenzene has a molecular weight of 254.33 g/mol, XLogP of 1.88, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trimethoxybutan-2-yloxymethylbenzene is sourced from PubChem (CID 561767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).