1-ethyl-4-[5-(2-methylphenyl)hexan-2-yl]benzene

C21H28 — CID 91133906

IUPAC1-ethyl-4-[5-(2-methylphenyl)hexan-2-yl]benzene
SMILESCCc1ccc(C(C)CCC(C)c2ccccc2C)cc1
InChIInChI=1S/C21H28/c1-5-19-12-14-20(15-13-19)16(2)10-11-18(4)21-9-7-6-8-17(21)3/h6-9,12-16,18H,5,10-11H2,1-4H3
InChIKeyZYRBFXWTCIREKJ-UHFFFAOYSA-N
MW280.46 g/mol
LogP6.24
Rot. Bonds6

About 1-ethyl-4-[5-(2-methylphenyl)hexan-2-yl]benzene

1-ethyl-4-[5-(2-methylphenyl)hexan-2-yl]benzene (PubChem CID 91133906) has the molecular formula C21H28 and a molecular weight of 280.46 g/mol. Its IUPAC name is 1-ethyl-4-[5-(2-methylphenyl)hexan-2-yl]benzene.

Molecular Properties

Compound Name1-ethyl-4-[5-(2-methylphenyl)hexan-2-yl]benzene
PubChem CID91133906
Molecular FormulaC21H28
Molecular Weight280.46 g/mol
Exact Mass280.22
IUPAC Name1-ethyl-4-[5-(2-methylphenyl)hexan-2-yl]benzene
SMILESCCc1ccc(C(C)CCC(C)c2ccccc2C)cc1
InChIInChI=1S/C21H28/c1-5-19-12-14-20(15-13-19)16(2)10-11-18(4)21-9-7-6-8-17(21)3/h6-9,12-16,18H,5,10-11H2,1-4H3
InChIKeyZYRBFXWTCIREKJ-UHFFFAOYSA-N
XLogP6.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.46
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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1-methyl-2-octan-2-ylbenzene
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CID 144520525
1-methyl-2-(1-phenylpropan-2-yl)benzene
CID 22356709
4-(2-methylphenyl)pentanal
CID 88619188
N-butyl-3-(2-methylphenyl)butan-1-amine
CID 13219303
CID 67747413
CID 67747413
3-methyl-2-[(2S)-2-(2-methylphenyl)propyl]pyridine
CID 165410451
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CID 176687461

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[5-(2-methylphenyl)hexan-2-yl]benzene?
The IUPAC name of 1-ethyl-4-[5-(2-methylphenyl)hexan-2-yl]benzene (CID 91133906) is 1-ethyl-4-[5-(2-methylphenyl)hexan-2-yl]benzene.
What is the SMILES notation for 1-ethyl-4-[5-(2-methylphenyl)hexan-2-yl]benzene?
The canonical SMILES for 1-ethyl-4-[5-(2-methylphenyl)hexan-2-yl]benzene is CCc1ccc(C(C)CCC(C)c2ccccc2C)cc1.
What is the InChIKey of 1-ethyl-4-[5-(2-methylphenyl)hexan-2-yl]benzene?
The InChIKey is ZYRBFXWTCIREKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28/c1-5-19-12-14-20(15-13-19)16(2)10-11-18(4)21-9-7-6-8-17(21)3/h6-9,12-16,18H,5,10-11H2,1-4H3.
What are the key properties of 1-ethyl-4-[5-(2-methylphenyl)hexan-2-yl]benzene?
1-ethyl-4-[5-(2-methylphenyl)hexan-2-yl]benzene has a molecular weight of 280.46 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[5-(2-methylphenyl)hexan-2-yl]benzene is sourced from PubChem (CID 91133906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).