1-propyl-3,5-bis(2,4,4-trimethylpentan-2-yl)benzene

C25H44 — CID 140993101

IUPAC1-propyl-3,5-bis(2,4,4-trimethylpentan-2-yl)benzene
SMILESCCCc1cc(C(C)(C)CC(C)(C)C)cc(C(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C25H44/c1-12-13-19-14-20(24(8,9)17-22(2,3)4)16-21(15-19)25(10,11)18-23(5,6)7/h14-16H,12-13,17-18H2,1-11H3
InChIKeyPKISXVSYGIVINF-UHFFFAOYSA-N
MW344.63 g/mol
LogP8.07
Rot. Bonds6

About 1-propyl-3,5-bis(2,4,4-trimethylpentan-2-yl)benzene

1-propyl-3,5-bis(2,4,4-trimethylpentan-2-yl)benzene (PubChem CID 140993101) has the molecular formula C25H44 and a molecular weight of 344.63 g/mol. Its IUPAC name is 1-propyl-3,5-bis(2,4,4-trimethylpentan-2-yl)benzene.

Molecular Properties

Compound Name1-propyl-3,5-bis(2,4,4-trimethylpentan-2-yl)benzene
PubChem CID140993101
Molecular FormulaC25H44
Molecular Weight344.63 g/mol
Exact Mass344.34
IUPAC Name1-propyl-3,5-bis(2,4,4-trimethylpentan-2-yl)benzene
SMILESCCCc1cc(C(C)(C)CC(C)(C)C)cc(C(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C25H44/c1-12-13-19-14-20(24(8,9)17-22(2,3)4)16-21(15-19)25(10,11)18-23(5,6)7/h14-16H,12-13,17-18H2,1-11H3
InChIKeyPKISXVSYGIVINF-UHFFFAOYSA-N
XLogP8.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.63
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,3-ditert-butyl-5-(2,4,4-trimethylpentan-2-yl)benzene
CID 19017896
1-tert-butyl-3-[[3-tert-butyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)benzene
CID 22166102
2-[3-(2-hydroxypropan-2-yl)-5-propylphenyl]propan-2-ol
CID 129085390
1,3-bis(2,2-dimethylpropyl)-5-propylbenzene
CID 171405016
1,3-dipropyl-5-(trifluoromethyl)benzene
CID 58332275
2-[3-propyl-5-(trifluoromethyl)phenyl]propan-2-ol
CID 162614763
3-tert-butyl-5-(2,4,4-trimethylpentan-2-yl)aniline;ethane
CID 176698481
1,3-dimethoxy-5-(2,4,4-trimethylpentan-2-yl)benzene
CID 144886169
1-ethyl-3-propyl-5-(trifluoromethyl)benzene
CID 134502293
1,5-dibutyl-3-tert-butylbenzene
CID 140589363
1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-iodo-5-propylbenzene
CID 90744453
1-tert-butyl-3-(2,2-dimethylpropyl)benzene;1-(2,2-dimethylpropyl)-3-propylbenzene
CID 145400173

Frequently Asked Questions

What is the IUPAC name of 1-propyl-3,5-bis(2,4,4-trimethylpentan-2-yl)benzene?
The IUPAC name of 1-propyl-3,5-bis(2,4,4-trimethylpentan-2-yl)benzene (CID 140993101) is 1-propyl-3,5-bis(2,4,4-trimethylpentan-2-yl)benzene.
What is the SMILES notation for 1-propyl-3,5-bis(2,4,4-trimethylpentan-2-yl)benzene?
The canonical SMILES for 1-propyl-3,5-bis(2,4,4-trimethylpentan-2-yl)benzene is CCCc1cc(C(C)(C)CC(C)(C)C)cc(C(C)(C)CC(C)(C)C)c1.
What is the InChIKey of 1-propyl-3,5-bis(2,4,4-trimethylpentan-2-yl)benzene?
The InChIKey is PKISXVSYGIVINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44/c1-12-13-19-14-20(24(8,9)17-22(2,3)4)16-21(15-19)25(10,11)18-23(5,6)7/h14-16H,12-13,17-18H2,1-11H3.
What are the key properties of 1-propyl-3,5-bis(2,4,4-trimethylpentan-2-yl)benzene?
1-propyl-3,5-bis(2,4,4-trimethylpentan-2-yl)benzene has a molecular weight of 344.63 g/mol, XLogP of 8.07, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3,5-bis(2,4,4-trimethylpentan-2-yl)benzene is sourced from PubChem (CID 140993101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).