1-(2,2-dimethylhexan-3-yl)-3-ethylbenzene

C16H26 — CID 59692082

IUPAC1-(2,2-dimethylhexan-3-yl)-3-ethylbenzene
SMILESCCCC(c1cccc(CC)c1)C(C)(C)C
InChIInChI=1S/C16H26/c1-6-9-15(16(3,4)5)14-11-8-10-13(7-2)12-14/h8,10-12,15H,6-7,9H2,1-5H3
InChIKeySYIFIYZWOISSFD-UHFFFAOYSA-N
MW218.38 g/mol
LogP5.18
Rot. Bonds4

About 1-(2,2-dimethylhexan-3-yl)-3-ethylbenzene

1-(2,2-dimethylhexan-3-yl)-3-ethylbenzene (PubChem CID 59692082) has the molecular formula C16H26 and a molecular weight of 218.38 g/mol. Its IUPAC name is 1-(2,2-dimethylhexan-3-yl)-3-ethylbenzene.

Molecular Properties

Compound Name1-(2,2-dimethylhexan-3-yl)-3-ethylbenzene
PubChem CID59692082
Molecular FormulaC16H26
Molecular Weight218.38 g/mol
Exact Mass218.20
IUPAC Name1-(2,2-dimethylhexan-3-yl)-3-ethylbenzene
SMILESCCCC(c1cccc(CC)c1)C(C)(C)C
InChIInChI=1S/C16H26/c1-6-9-15(16(3,4)5)14-11-8-10-13(7-2)12-14/h8,10-12,15H,6-7,9H2,1-5H3
InChIKeySYIFIYZWOISSFD-UHFFFAOYSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500218.38
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-(3-ethylphenyl)-N-methyl-2-propylpentan-1-amine
CID 105018498
1-(3-ethylphenyl)-3,4,4-trimethylpentan-1-amine
CID 105018666
(1R)-1-(3-ethylphenyl)ethanamine
CID 55277637
1-butan-2-yl-3-ethylbenzene
CID 528681
[3-(2,2,5,5-tetramethylhexan-3-yl)phenyl]methanol
CID 126723379
1-decan-2-yl-3-ethylbenzene
CID 123801933
1-(3-ethylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol
CID 103312595
methyl 2-(3-ethylphenyl)pentanoate
CID 142878372
CID 177025702
CID 177025702
1-(3-ethylphenyl)-2,3-dimethylbutan-1-amine
CID 105018856
1-ethyl-3-(2,2,2-trifluoro-1-phenylethyl)benzene
CID 57169339
[2-chloro-1-(3-ethylphenyl)-2,2-difluoroethyl]hydrazine
CID 105265335

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylhexan-3-yl)-3-ethylbenzene?
The IUPAC name of 1-(2,2-dimethylhexan-3-yl)-3-ethylbenzene (CID 59692082) is 1-(2,2-dimethylhexan-3-yl)-3-ethylbenzene.
What is the SMILES notation for 1-(2,2-dimethylhexan-3-yl)-3-ethylbenzene?
The canonical SMILES for 1-(2,2-dimethylhexan-3-yl)-3-ethylbenzene is CCCC(c1cccc(CC)c1)C(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylhexan-3-yl)-3-ethylbenzene?
The InChIKey is SYIFIYZWOISSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26/c1-6-9-15(16(3,4)5)14-11-8-10-13(7-2)12-14/h8,10-12,15H,6-7,9H2,1-5H3.
What are the key properties of 1-(2,2-dimethylhexan-3-yl)-3-ethylbenzene?
1-(2,2-dimethylhexan-3-yl)-3-ethylbenzene has a molecular weight of 218.38 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylhexan-3-yl)-3-ethylbenzene is sourced from PubChem (CID 59692082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).