1-(butoxymethyl)-3-methoxybenzene

C12H18O2 — CID 14244629

IUPAC1-(butoxymethyl)-3-methoxybenzene
SMILESCCCCOCc1cccc(OC)c1
InChIInChI=1S/C12H18O2/c1-3-4-8-14-10-11-6-5-7-12(9-11)13-2/h5-7,9H,3-4,8,10H2,1-2H3
InChIKeyLMLPYBKTRWBXFS-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.01
Rot. Bonds6

About 1-(butoxymethyl)-3-methoxybenzene

1-(butoxymethyl)-3-methoxybenzene (PubChem CID 14244629) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-(butoxymethyl)-3-methoxybenzene.

Molecular Properties

Compound Name1-(butoxymethyl)-3-methoxybenzene
PubChem CID14244629
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-(butoxymethyl)-3-methoxybenzene
SMILESCCCCOCc1cccc(OC)c1
InChIInChI=1S/C12H18O2/c1-3-4-8-14-10-11-6-5-7-12(9-11)13-2/h5-7,9H,3-4,8,10H2,1-2H3
InChIKeyLMLPYBKTRWBXFS-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
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-(butoxymethyl)-3-methoxybenzene?
The IUPAC name of 1-(butoxymethyl)-3-methoxybenzene (CID 14244629) is 1-(butoxymethyl)-3-methoxybenzene.
What is the SMILES notation for 1-(butoxymethyl)-3-methoxybenzene?
The canonical SMILES for 1-(butoxymethyl)-3-methoxybenzene is CCCCOCc1cccc(OC)c1.
What is the InChIKey of 1-(butoxymethyl)-3-methoxybenzene?
The InChIKey is LMLPYBKTRWBXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-4-8-14-10-11-6-5-7-12(9-11)13-2/h5-7,9H,3-4,8,10H2,1-2H3.
What are the key properties of 1-(butoxymethyl)-3-methoxybenzene?
1-(butoxymethyl)-3-methoxybenzene has a molecular weight of 194.27 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butoxymethyl)-3-methoxybenzene is sourced from PubChem (CID 14244629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).