1-(2-methylpropyl)-4-(propoxymethyl)benzene

C14H22O — CID 122553315

IUPAC1-(2-methylpropyl)-4-(propoxymethyl)benzene
SMILESCCCOCc1ccc(CC(C)C)cc1
InChIInChI=1S/C14H22O/c1-4-9-15-11-14-7-5-13(6-8-14)10-12(2)3/h5-8,12H,4,9-11H2,1-3H3
InChIKeyZRQMLIIDZVDIMX-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.81
Rot. Bonds6

About 1-(2-methylpropyl)-4-(propoxymethyl)benzene

1-(2-methylpropyl)-4-(propoxymethyl)benzene (PubChem CID 122553315) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 1-(2-methylpropyl)-4-(propoxymethyl)benzene.

Molecular Properties

Compound Name1-(2-methylpropyl)-4-(propoxymethyl)benzene
PubChem CID122553315
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name1-(2-methylpropyl)-4-(propoxymethyl)benzene
SMILESCCCOCc1ccc(CC(C)C)cc1
InChIInChI=1S/C14H22O/c1-4-9-15-11-14-7-5-13(6-8-14)10-12(2)3/h5-8,12H,4,9-11H2,1-3H3
InChIKeyZRQMLIIDZVDIMX-UHFFFAOYSA-N
XLogP3.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(2-methylpropyl)-4-(propoxymethyl)benzene?
The IUPAC name of 1-(2-methylpropyl)-4-(propoxymethyl)benzene (CID 122553315) is 1-(2-methylpropyl)-4-(propoxymethyl)benzene.
What is the SMILES notation for 1-(2-methylpropyl)-4-(propoxymethyl)benzene?
The canonical SMILES for 1-(2-methylpropyl)-4-(propoxymethyl)benzene is CCCOCc1ccc(CC(C)C)cc1.
What is the InChIKey of 1-(2-methylpropyl)-4-(propoxymethyl)benzene?
The InChIKey is ZRQMLIIDZVDIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-4-9-15-11-14-7-5-13(6-8-14)10-12(2)3/h5-8,12H,4,9-11H2,1-3H3.
What are the key properties of 1-(2-methylpropyl)-4-(propoxymethyl)benzene?
1-(2-methylpropyl)-4-(propoxymethyl)benzene has a molecular weight of 206.33 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-4-(propoxymethyl)benzene is sourced from PubChem (CID 122553315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).