1-butan-2-yl-4-methylbenzene;molecular hydrogen;propane

C14H26 — CID 144517328

IUPAC1-butan-2-yl-4-methylbenzene;molecular hydrogen;propane
SMILESCCC.CCC(C)c1ccc(C)cc1.[H][H]
InChIInChI=1S/C11H16.C3H8.H2/c1-4-10(3)11-7-5-9(2)6-8-11;1-3-2;/h5-8,10H,4H2,1-3H3;3H2,1-2H3;1H
InChIKeyZLLFMBBMBCRIJT-UHFFFAOYSA-N
MW194.36 g/mol
LogP5.17
Rot. Bonds2

About 1-butan-2-yl-4-methylbenzene;molecular hydrogen;propane

1-butan-2-yl-4-methylbenzene;molecular hydrogen;propane (PubChem CID 144517328) has the molecular formula C14H26 and a molecular weight of 194.36 g/mol. Its IUPAC name is 1-butan-2-yl-4-methylbenzene;molecular hydrogen;propane.

Molecular Properties

Compound Name1-butan-2-yl-4-methylbenzene;molecular hydrogen;propane
PubChem CID144517328
Molecular FormulaC14H26
Molecular Weight194.36 g/mol
Exact Mass194.20
IUPAC Name1-butan-2-yl-4-methylbenzene;molecular hydrogen;propane
SMILESCCC.CCC(C)c1ccc(C)cc1.[H][H]
InChIInChI=1S/C11H16.C3H8.H2/c1-4-10(3)11-7-5-9(2)6-8-11;1-3-2;/h5-8,10H,4H2,1-3H3;3H2,1-2H3;1H
InChIKeyZLLFMBBMBCRIJT-UHFFFAOYSA-N
XLogP5.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500194.36
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-butan-2-yl-4-methylbenzene;formaldehyde;heptane
CID 142152659
molecular hydrogen;propane;1,4-xylene
CID 170763925
(1R)-1-(4-methylphenyl)propan-1-ol;propane
CID 144859103
2-butan-2-yl-9-methylpentacene
CID 20764702
(1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethanamine
CID 7026226
1-butan-2-yl-4-fluorobenzene
CID 11829648
1-butan-2-yl-4-[5-(4-pentan-3-ylphenyl)hexan-3-yl]benzene
CID 54004386
2,4,6-tris(4-butan-2-ylphenyl)-1,3,5-triazine
CID 58250690
2-[(4-butan-2-ylphenyl)-chloromethyl]-1-fluoro-4-methylbenzene
CID 63429958
1-[4,6-bis(4-methylphenyl)heptan-2-yl]-4-methylbenzene
CID 164713773
1-methyl-4-[(3R)-2-methylpentan-3-yl]benzene
CID 176819628
1-butan-2-yl-4-chlorobenzene;ethane
CID 91162250

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-methylbenzene;molecular hydrogen;propane?
The IUPAC name of 1-butan-2-yl-4-methylbenzene;molecular hydrogen;propane (CID 144517328) is 1-butan-2-yl-4-methylbenzene;molecular hydrogen;propane.
What is the SMILES notation for 1-butan-2-yl-4-methylbenzene;molecular hydrogen;propane?
The canonical SMILES for 1-butan-2-yl-4-methylbenzene;molecular hydrogen;propane is CCC.CCC(C)c1ccc(C)cc1.[H][H].
What is the InChIKey of 1-butan-2-yl-4-methylbenzene;molecular hydrogen;propane?
The InChIKey is ZLLFMBBMBCRIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.C3H8.H2/c1-4-10(3)11-7-5-9(2)6-8-11;1-3-2;/h5-8,10H,4H2,1-3H3;3H2,1-2H3;1H.
What are the key properties of 1-butan-2-yl-4-methylbenzene;molecular hydrogen;propane?
1-butan-2-yl-4-methylbenzene;molecular hydrogen;propane has a molecular weight of 194.36 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-methylbenzene;molecular hydrogen;propane is sourced from PubChem (CID 144517328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).