1-tert-butyl-4-undecylbenzene

C21H36 — CID 162402478

IUPAC1-tert-butyl-4-undecylbenzene
SMILESCCCCCCCCCCCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H36/c1-5-6-7-8-9-10-11-12-13-14-19-15-17-20(18-16-19)21(2,3)4/h15-18H,5-14H2,1-4H3
InChIKeyRGKRYCXOMJPSIO-UHFFFAOYSA-N
MW288.52 g/mol
LogP7.06
Rot. Bonds10

About 1-tert-butyl-4-undecylbenzene

1-tert-butyl-4-undecylbenzene (PubChem CID 162402478) has the molecular formula C21H36 and a molecular weight of 288.52 g/mol. Its IUPAC name is 1-tert-butyl-4-undecylbenzene.

Molecular Properties

Compound Name1-tert-butyl-4-undecylbenzene
PubChem CID162402478
Molecular FormulaC21H36
Molecular Weight288.52 g/mol
Exact Mass288.28
IUPAC Name1-tert-butyl-4-undecylbenzene
SMILESCCCCCCCCCCCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H36/c1-5-6-7-8-9-10-11-12-13-14-19-15-17-20(18-16-19)21(2,3)4/h15-18H,5-14H2,1-4H3
InChIKeyRGKRYCXOMJPSIO-UHFFFAOYSA-N
XLogP7.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.52
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1,1-difluoroethyl)-4-(4-octylphenyl)benzene
CID 23188558
1-butyl-4-nonylbenzene
CID 59545302
1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
1-methyl-4-[2-[4-[2-(4-nonylphenyl)propan-2-yl]phenyl]propan-2-yl]benzene
CID 159793185
1-butyl-4-methylbenzene;1-tert-butyl-4-methylbenzene;ethane
CID 164906830
4-butyl-N-(4-tert-butylphenyl)aniline
CID 70153981
1-hexyl-4-(trimethoxymethyl)benzene
CID 15918565
1-(4-heptylphenyl)-1-phenylethanol
CID 59545473
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-ethyl-4-octacosylbenzene
CID 175218304
1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;1-hexyl-4-[2-(4-hexylphenyl)propan-2-yl]benzene;1-methoxy-4-(2-phenylpropan-2-yl)benzene;1-octyl-4-[2-(4-octylphenyl)propan-2-yl]benzene
CID 123210298
4-[2-(4-pentylphenyl)propan-2-yl]phenol
CID 174631363

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-undecylbenzene?
The IUPAC name of 1-tert-butyl-4-undecylbenzene (CID 162402478) is 1-tert-butyl-4-undecylbenzene.
What is the SMILES notation for 1-tert-butyl-4-undecylbenzene?
The canonical SMILES for 1-tert-butyl-4-undecylbenzene is CCCCCCCCCCCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-undecylbenzene?
The InChIKey is RGKRYCXOMJPSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36/c1-5-6-7-8-9-10-11-12-13-14-19-15-17-20(18-16-19)21(2,3)4/h15-18H,5-14H2,1-4H3.
What are the key properties of 1-tert-butyl-4-undecylbenzene?
1-tert-butyl-4-undecylbenzene has a molecular weight of 288.52 g/mol, XLogP of 7.06, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-undecylbenzene is sourced from PubChem (CID 162402478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).