1-butyl-3-methyl-2-propan-2-ylbenzene

C14H22 — CID 123934054

IUPAC1-butyl-3-methyl-2-propan-2-ylbenzene
SMILESCCCCc1cccc(C)c1C(C)C
InChIInChI=1S/C14H22/c1-5-6-9-13-10-7-8-12(4)14(13)11(2)3/h7-8,10-11H,5-6,9H2,1-4H3
InChIKeyNHYMCIYGKIWKJT-UHFFFAOYSA-N
MW190.33 g/mol
LogP4.46
Rot. Bonds4

About 1-butyl-3-methyl-2-propan-2-ylbenzene

1-butyl-3-methyl-2-propan-2-ylbenzene (PubChem CID 123934054) has the molecular formula C14H22 and a molecular weight of 190.33 g/mol. Its IUPAC name is 1-butyl-3-methyl-2-propan-2-ylbenzene.

Molecular Properties

Compound Name1-butyl-3-methyl-2-propan-2-ylbenzene
PubChem CID123934054
Molecular FormulaC14H22
Molecular Weight190.33 g/mol
Exact Mass190.17
IUPAC Name1-butyl-3-methyl-2-propan-2-ylbenzene
SMILESCCCCc1cccc(C)c1C(C)C
InChIInChI=1S/C14H22/c1-5-6-9-13-10-7-8-12(4)14(13)11(2)3/h7-8,10-11H,5-6,9H2,1-4H3
InChIKeyNHYMCIYGKIWKJT-UHFFFAOYSA-N
XLogP4.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.33
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-(2,2-difluoroethyl)-3-methyl-2-propan-2-ylbenzene
CID 146481615
1,2,3-tributylbenzene;hydrate
CID 172716323
1-methyl-2-pentylbenzene
CID 524553
1-butyl-2-methylbenzene;ethane;propane
CID 142102479
1,2-dihexyl-3-methylbenzene
CID 15920121
2-butyl-1-propan-2-yl-3-propylbenzene
CID 173336292
1-nitro-2-propan-2-yl-3-tridecylbenzene
CID 154364916
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1,2-dibutyl-3-dodecylbenzene
CID 91050964
CID 159940559
CID 159940559
1-butyl-2-ethenyl-3-methylbenzene
CID 154145018
1,2-di(propan-2-yl)-3-propylbenzene;hydrogen peroxide
CID 172751409

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methyl-2-propan-2-ylbenzene?
The IUPAC name of 1-butyl-3-methyl-2-propan-2-ylbenzene (CID 123934054) is 1-butyl-3-methyl-2-propan-2-ylbenzene.
What is the SMILES notation for 1-butyl-3-methyl-2-propan-2-ylbenzene?
The canonical SMILES for 1-butyl-3-methyl-2-propan-2-ylbenzene is CCCCc1cccc(C)c1C(C)C.
What is the InChIKey of 1-butyl-3-methyl-2-propan-2-ylbenzene?
The InChIKey is NHYMCIYGKIWKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22/c1-5-6-9-13-10-7-8-12(4)14(13)11(2)3/h7-8,10-11H,5-6,9H2,1-4H3.
What are the key properties of 1-butyl-3-methyl-2-propan-2-ylbenzene?
1-butyl-3-methyl-2-propan-2-ylbenzene has a molecular weight of 190.33 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methyl-2-propan-2-ylbenzene is sourced from PubChem (CID 123934054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).