1-butyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methylbenzene;propane

C24H36O — CID 142160854

IUPAC1-butyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methylbenzene;propane
SMILESCCC.CCCCc1cccc(C)c1CCc1cc(C)ccc1OC
InChIInChI=1S/C21H28O.C3H8/c1-5-6-9-18-10-7-8-17(3)20(18)13-12-19-15-16(2)11-14-21(19)22-4;1-3-2/h7-8,10-11,14-15H,5-6,9,12-13H2,1-4H3;3H2,1-2H3
InChIKeyKNNMXCFHANCHNL-UHFFFAOYSA-N
MW340.55 g/mol
LogP6.86
Rot. Bonds7

About 1-butyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methylbenzene;propane

1-butyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methylbenzene;propane (PubChem CID 142160854) has the molecular formula C24H36O and a molecular weight of 340.55 g/mol. Its IUPAC name is 1-butyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methylbenzene;propane.

Molecular Properties

Compound Name1-butyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methylbenzene;propane
PubChem CID142160854
Molecular FormulaC24H36O
Molecular Weight340.55 g/mol
Exact Mass340.28
IUPAC Name1-butyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methylbenzene;propane
SMILESCCC.CCCCc1cccc(C)c1CCc1cc(C)ccc1OC
InChIInChI=1S/C21H28O.C3H8/c1-5-6-9-18-10-7-8-17(3)20(18)13-12-19-15-16(2)11-14-21(19)22-4;1-3-2/h7-8,10-11,14-15H,5-6,9,12-13H2,1-4H3;3H2,1-2H3
InChIKeyKNNMXCFHANCHNL-UHFFFAOYSA-N
XLogP6.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methylbenzene;propane?
The IUPAC name of 1-butyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methylbenzene;propane (CID 142160854) is 1-butyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methylbenzene;propane.
What is the SMILES notation for 1-butyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methylbenzene;propane?
The canonical SMILES for 1-butyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methylbenzene;propane is CCC.CCCCc1cccc(C)c1CCc1cc(C)ccc1OC.
What is the InChIKey of 1-butyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methylbenzene;propane?
The InChIKey is KNNMXCFHANCHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O.C3H8/c1-5-6-9-18-10-7-8-17(3)20(18)13-12-19-15-16(2)11-14-21(19)22-4;1-3-2/h7-8,10-11,14-15H,5-6,9,12-13H2,1-4H3;3H2,1-2H3.
What are the key properties of 1-butyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methylbenzene;propane?
1-butyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methylbenzene;propane has a molecular weight of 340.55 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methylbenzene;propane is sourced from PubChem (CID 142160854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).