1-(2,2-dimethylpent-3-ynyl)-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane

C26H36 — CID 170966815

IUPAC1-(2,2-dimethylpent-3-ynyl)-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane
SMILESCC#CC(C)(C)Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1.CCC
InChIInChI=1S/C23H28.C3H8/c1-7-16-22(3,4)17-19-10-14-21(15-11-19)23(5,6)20-12-8-18(2)9-13-20;1-3-2/h8-15H,17H2,1-6H3;3H2,1-2H3
InChIKeyIXMNTVWUKQNVDU-UHFFFAOYSA-N
MW348.57 g/mol
LogP7.33
Rot. Bonds4

About 1-(2,2-dimethylpent-3-ynyl)-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane

1-(2,2-dimethylpent-3-ynyl)-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane (PubChem CID 170966815) has the molecular formula C26H36 and a molecular weight of 348.57 g/mol. Its IUPAC name is 1-(2,2-dimethylpent-3-ynyl)-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane.

Molecular Properties

Compound Name1-(2,2-dimethylpent-3-ynyl)-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane
PubChem CID170966815
Molecular FormulaC26H36
Molecular Weight348.57 g/mol
Exact Mass348.28
IUPAC Name1-(2,2-dimethylpent-3-ynyl)-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane
SMILESCC#CC(C)(C)Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1.CCC
InChIInChI=1S/C23H28.C3H8/c1-7-16-22(3,4)17-19-10-14-21(15-11-19)23(5,6)20-12-8-18(2)9-13-20;1-3-2/h8-15H,17H2,1-6H3;3H2,1-2H3
InChIKeyIXMNTVWUKQNVDU-UHFFFAOYSA-N
XLogP7.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,4-diethylbenzene;methane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene
CID 159662015
butane;methane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane
CID 159232750
1-ethyl-4-[2-(4-ethylphenyl)propan-2-yl]benzene;methanol;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene
CID 159025923
ethane;propane;trimethyl-[[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]-λ4-sulfane
CID 155699473
1-methyl-4-[2-[4-[2-(4-methylphenyl)butan-2-yl]phenyl]propan-2-yl]benzene
CID 145063959
1-methyl-4-[2-[4-[2-(4-nonylphenyl)propan-2-yl]phenyl]propan-2-yl]benzene
CID 159793185
1-[1,1-bis(4-methylphenyl)ethyl]-4-[2-(4-methylphenyl)propan-2-yl]benzene
CID 20734477
ethane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene
CID 145481867
2-methyl-2-(4-methylphenyl)propan-1-amine;propane
CID 143028408
4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenol
CID 58381771
1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158838214
2-methyl-2-[(4-methylphenyl)methyl]butanenitrile
CID 65376608

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpent-3-ynyl)-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane?
The IUPAC name of 1-(2,2-dimethylpent-3-ynyl)-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane (CID 170966815) is 1-(2,2-dimethylpent-3-ynyl)-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane.
What is the SMILES notation for 1-(2,2-dimethylpent-3-ynyl)-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane?
The canonical SMILES for 1-(2,2-dimethylpent-3-ynyl)-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane is CC#CC(C)(C)Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1.CCC.
What is the InChIKey of 1-(2,2-dimethylpent-3-ynyl)-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane?
The InChIKey is IXMNTVWUKQNVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28.C3H8/c1-7-16-22(3,4)17-19-10-14-21(15-11-19)23(5,6)20-12-8-18(2)9-13-20;1-3-2/h8-15H,17H2,1-6H3;3H2,1-2H3.
What are the key properties of 1-(2,2-dimethylpent-3-ynyl)-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane?
1-(2,2-dimethylpent-3-ynyl)-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane has a molecular weight of 348.57 g/mol, XLogP of 7.33, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpent-3-ynyl)-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane is sourced from PubChem (CID 170966815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).