1-(butan-2-yloxymethyl)-2-methylbenzene

C12H18O — CID 91703751

IUPAC1-(butan-2-yloxymethyl)-2-methylbenzene
SMILESCCC(C)OCc1ccccc1C
InChIInChI=1S/C12H18O/c1-4-11(3)13-9-12-8-6-5-7-10(12)2/h5-8,11H,4,9H2,1-3H3
InChIKeyVUOKHHXUOHZBSA-UHFFFAOYSA-N
MW178.28 g/mol
LogP3.31
Rot. Bonds4

About 1-(butan-2-yloxymethyl)-2-methylbenzene

1-(butan-2-yloxymethyl)-2-methylbenzene (PubChem CID 91703751) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is 1-(butan-2-yloxymethyl)-2-methylbenzene.

Molecular Properties

Compound Name1-(butan-2-yloxymethyl)-2-methylbenzene
PubChem CID91703751
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name1-(butan-2-yloxymethyl)-2-methylbenzene
SMILESCCC(C)OCc1ccccc1C
InChIInChI=1S/C12H18O/c1-4-11(3)13-9-12-8-6-5-7-10(12)2/h5-8,11H,4,9H2,1-3H3
InChIKeyVUOKHHXUOHZBSA-UHFFFAOYSA-N
XLogP3.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(butan-2-yloxymethyl)-2-methylbenzene?
The IUPAC name of 1-(butan-2-yloxymethyl)-2-methylbenzene (CID 91703751) is 1-(butan-2-yloxymethyl)-2-methylbenzene.
What is the SMILES notation for 1-(butan-2-yloxymethyl)-2-methylbenzene?
The canonical SMILES for 1-(butan-2-yloxymethyl)-2-methylbenzene is CCC(C)OCc1ccccc1C.
What is the InChIKey of 1-(butan-2-yloxymethyl)-2-methylbenzene?
The InChIKey is VUOKHHXUOHZBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-4-11(3)13-9-12-8-6-5-7-10(12)2/h5-8,11H,4,9H2,1-3H3.
What are the key properties of 1-(butan-2-yloxymethyl)-2-methylbenzene?
1-(butan-2-yloxymethyl)-2-methylbenzene has a molecular weight of 178.28 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butan-2-yloxymethyl)-2-methylbenzene is sourced from PubChem (CID 91703751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).