1-butoxypropan-2-yloxymethylbenzene

C14H22O2 — CID 12963722

IUPAC1-butoxypropan-2-yloxymethylbenzene
SMILESCCCCOCC(C)OCc1ccccc1
InChIInChI=1S/C14H22O2/c1-3-4-10-15-11-13(2)16-12-14-8-6-5-7-9-14/h5-9,13H,3-4,10-12H2,1-2H3
InChIKeyWGTWCECIUPJNAG-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.41
Rot. Bonds8

About 1-butoxypropan-2-yloxymethylbenzene

1-butoxypropan-2-yloxymethylbenzene (PubChem CID 12963722) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-butoxypropan-2-yloxymethylbenzene.

Molecular Properties

Compound Name1-butoxypropan-2-yloxymethylbenzene
PubChem CID12963722
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name1-butoxypropan-2-yloxymethylbenzene
SMILESCCCCOCC(C)OCc1ccccc1
InChIInChI=1S/C14H22O2/c1-3-4-10-15-11-13(2)16-12-14-8-6-5-7-9-14/h5-9,13H,3-4,10-12H2,1-2H3
InChIKeyWGTWCECIUPJNAG-UHFFFAOYSA-N
XLogP3.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butoxypropan-2-yloxymethylbenzene?
The IUPAC name of 1-butoxypropan-2-yloxymethylbenzene (CID 12963722) is 1-butoxypropan-2-yloxymethylbenzene.
What is the SMILES notation for 1-butoxypropan-2-yloxymethylbenzene?
The canonical SMILES for 1-butoxypropan-2-yloxymethylbenzene is CCCCOCC(C)OCc1ccccc1.
What is the InChIKey of 1-butoxypropan-2-yloxymethylbenzene?
The InChIKey is WGTWCECIUPJNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-3-4-10-15-11-13(2)16-12-14-8-6-5-7-9-14/h5-9,13H,3-4,10-12H2,1-2H3.
What are the key properties of 1-butoxypropan-2-yloxymethylbenzene?
1-butoxypropan-2-yloxymethylbenzene has a molecular weight of 222.33 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxypropan-2-yloxymethylbenzene is sourced from PubChem (CID 12963722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).