1-ethyl-4-methylbenzene;propane

C18H36 — CID 144580802

IUPAC1-ethyl-4-methylbenzene;propane
SMILESCCC.CCC.CCC.CCc1ccc(C)cc1
InChIInChI=1S/C9H12.3C3H8/c1-3-9-6-4-8(2)5-7-9;3*1-3-2/h4-7H,3H2,1-2H3;3*3H2,1-2H3
InChIKeyIGXTUHQNERNJBS-UHFFFAOYSA-N
MW252.49 g/mol
LogP6.81
Rot. Bonds1

About 1-ethyl-4-methylbenzene;propane

1-ethyl-4-methylbenzene;propane (PubChem CID 144580802) has the molecular formula C18H36 and a molecular weight of 252.49 g/mol. Its IUPAC name is 1-ethyl-4-methylbenzene;propane.

Molecular Properties

Compound Name1-ethyl-4-methylbenzene;propane
PubChem CID144580802
Molecular FormulaC18H36
Molecular Weight252.49 g/mol
Exact Mass252.28
IUPAC Name1-ethyl-4-methylbenzene;propane
SMILESCCC.CCC.CCC.CCc1ccc(C)cc1
InChIInChI=1S/C9H12.3C3H8/c1-3-9-6-4-8(2)5-7-9;3*1-3-2/h4-7H,3H2,1-2H3;3*3H2,1-2H3
InChIKeyIGXTUHQNERNJBS-UHFFFAOYSA-N
XLogP6.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.49
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

bis(1-ethyl-4-methylbenzene);hydrate
CID 175281588
ethylbenzene;1-ethyl-4-methylbenzene;propane
CID 160625021
ethane;1-ethyl-4-methylbenzene;fluoromethane
CID 142146910
1-[(4-ethylphenyl)methyl]-4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]benzene
CID 23525828
1-ethyl-4-methylbenzene;1,2,3,4,5-pentamethylcyclopentane
CID 91344204
1-ethyl-4-methylbenzene;hydroxy(methyl)silane
CID 160772634
1-ethyl-4-methylcyclodeca-1,3,5,7,9-pentaene
CID 123858491
ethane;1-ethyl-4-methylbenzene;prop-1-ene
CID 143347591
butane;1-ethyl-4-methylbenzene;methane;2-methylpropane
CID 160516837
1-methyl-4-[(4-methylphenyl)methyl]benzene;propane;1,4-xylene
CID 161043198
1,3-diethylbenzene;1,4-diethylbenzene;methane;1,4-xylene
CID 158740154
methane;propane;1,4-xylene
CID 143560264

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-methylbenzene;propane?
The IUPAC name of 1-ethyl-4-methylbenzene;propane (CID 144580802) is 1-ethyl-4-methylbenzene;propane.
What is the SMILES notation for 1-ethyl-4-methylbenzene;propane?
The canonical SMILES for 1-ethyl-4-methylbenzene;propane is CCC.CCC.CCC.CCc1ccc(C)cc1.
What is the InChIKey of 1-ethyl-4-methylbenzene;propane?
The InChIKey is IGXTUHQNERNJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.3C3H8/c1-3-9-6-4-8(2)5-7-9;3*1-3-2/h4-7H,3H2,1-2H3;3*3H2,1-2H3.
What are the key properties of 1-ethyl-4-methylbenzene;propane?
1-ethyl-4-methylbenzene;propane has a molecular weight of 252.49 g/mol, XLogP of 6.81, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methylbenzene;propane is sourced from PubChem (CID 144580802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).