1-butyl-4-(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene

C17H22 — CID 139929581

IUPAC1-butyl-4-(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene
SMILESCCCCc1ccc(C2=C(C)CC(C)=C2)cc1
InChIInChI=1S/C17H22/c1-4-5-6-15-7-9-16(10-8-15)17-12-13(2)11-14(17)3/h7-10,12H,4-6,11H2,1-3H3
InChIKeyPISRUTITPFZWJB-UHFFFAOYSA-N
MW226.36 g/mol
LogP5.15
Rot. Bonds4

About 1-butyl-4-(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene

1-butyl-4-(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene (PubChem CID 139929581) has the molecular formula C17H22 and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-butyl-4-(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene.

Molecular Properties

Compound Name1-butyl-4-(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene
PubChem CID139929581
Molecular FormulaC17H22
Molecular Weight226.36 g/mol
Exact Mass226.17
IUPAC Name1-butyl-4-(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene
SMILESCCCCc1ccc(C2=C(C)CC(C)=C2)cc1
InChIInChI=1S/C17H22/c1-4-5-6-15-7-9-16(10-8-15)17-12-13(2)11-14(17)3/h7-10,12H,4-6,11H2,1-3H3
InChIKeyPISRUTITPFZWJB-UHFFFAOYSA-N
XLogP5.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.36
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

4-(4-butylphenyl)-2,5,6,7-tetramethyl-1H-indene
CID 174762546
1-butyl-4-(4-ethylphenyl)benzene;ethane
CID 145367281
1-butyl-4-methylbenzene;N-methylmethanamine
CID 143818952
[3-(4-butylphenyl)-2,4-dimethylcyclopenta-1,3-dien-1-yl]-methylsilane
CID 150335813
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-butyl-4-(4-chlorophenyl)benzene
CID 71329795
1-butyl-4-methylbenzene;trifluoroalumane
CID 175081213
1-butyl-4-phenylbenzene;ethane
CID 143743409
1,4-bis[(4-butylphenyl)methyl]benzene
CID 58021495
1-butyl-4-[(4-butylphenyl)methyl]benzene
CID 57156341
1-butyl-4-nonylbenzene
CID 59545302
4-[2,6-bis(4-butylphenyl)pyran-4-ylidene]-2,6-bis(4-butylphenyl)pyran
CID 101479929

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene?
The IUPAC name of 1-butyl-4-(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene (CID 139929581) is 1-butyl-4-(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene.
What is the SMILES notation for 1-butyl-4-(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene?
The canonical SMILES for 1-butyl-4-(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene is CCCCc1ccc(C2=C(C)CC(C)=C2)cc1.
What is the InChIKey of 1-butyl-4-(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene?
The InChIKey is PISRUTITPFZWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22/c1-4-5-6-15-7-9-16(10-8-15)17-12-13(2)11-14(17)3/h7-10,12H,4-6,11H2,1-3H3.
What are the key properties of 1-butyl-4-(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene?
1-butyl-4-(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene has a molecular weight of 226.36 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene is sourced from PubChem (CID 139929581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).