1-[1-chloro-2-(chloromethyl)-4-ethyloctan-2-yl]-2-methylbenzene

C18H28Cl2 — CID 79453391

IUPAC1-[1-chloro-2-(chloromethyl)-4-ethyloctan-2-yl]-2-methylbenzene
SMILESCCCCC(CC)CC(CCl)(CCl)c1ccccc1C
InChIInChI=1S/C18H28Cl2/c1-4-6-10-16(5-2)12-18(13-19,14-20)17-11-8-7-9-15(17)3/h7-9,11,16H,4-6,10,12-14H2,1-3H3
InChIKeyMREZSNJGDJVSOX-UHFFFAOYSA-N
MW315.33 g/mol
LogP6.32
Rot. Bonds9

About 1-[1-chloro-2-(chloromethyl)-4-ethyloctan-2-yl]-2-methylbenzene

1-[1-chloro-2-(chloromethyl)-4-ethyloctan-2-yl]-2-methylbenzene (PubChem CID 79453391) has the molecular formula C18H28Cl2 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-[1-chloro-2-(chloromethyl)-4-ethyloctan-2-yl]-2-methylbenzene.

Molecular Properties

Compound Name1-[1-chloro-2-(chloromethyl)-4-ethyloctan-2-yl]-2-methylbenzene
PubChem CID79453391
Molecular FormulaC18H28Cl2
Molecular Weight315.33 g/mol
Exact Mass314.16
IUPAC Name1-[1-chloro-2-(chloromethyl)-4-ethyloctan-2-yl]-2-methylbenzene
SMILESCCCCC(CC)CC(CCl)(CCl)c1ccccc1C
InChIInChI=1S/C18H28Cl2/c1-4-6-10-16(5-2)12-18(13-19,14-20)17-11-8-7-9-15(17)3/h7-9,11,16H,4-6,10,12-14H2,1-3H3
InChIKeyMREZSNJGDJVSOX-UHFFFAOYSA-N
XLogP6.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.33
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-2-(2-methylphenyl)octan-2-amine
CID 63408267
2-(2-ethylhexyl)-2-(2-fluorophenyl)propane-1,3-diol
CID 79447728
1-(2-ethylhexyl)-2-methylbenzene
CID 54294773
1-chloro-4-ethyl-2,2-dimethyloctane
CID 66060389
[2-[5-ethyl-7-(2-ethylhexyl)tetradecan-7-yl]phenyl] dihydrogen phosphite
CID 67658344
1-(5-butyldecan-5-yl)-2-methylbenzene
CID 173021095
4-ethyl-2-(2-methoxyphenyl)octan-2-ol
CID 63407220
1-methyl-2-(4-propylnonan-4-yl)benzene
CID 173020959
1-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]-2-methylbenzene
CID 103985303
3-ethyl-1-(2-methylphenyl)heptan-1-ol
CID 63411121
3-benzyl-5-ethylnonan-3-ol
CID 79007570
2-ethyl-N-[(1R)-1-(2-methylphenyl)ethyl]hexan-1-amine
CID 81374760

Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-2-(chloromethyl)-4-ethyloctan-2-yl]-2-methylbenzene?
The IUPAC name of 1-[1-chloro-2-(chloromethyl)-4-ethyloctan-2-yl]-2-methylbenzene (CID 79453391) is 1-[1-chloro-2-(chloromethyl)-4-ethyloctan-2-yl]-2-methylbenzene.
What is the SMILES notation for 1-[1-chloro-2-(chloromethyl)-4-ethyloctan-2-yl]-2-methylbenzene?
The canonical SMILES for 1-[1-chloro-2-(chloromethyl)-4-ethyloctan-2-yl]-2-methylbenzene is CCCCC(CC)CC(CCl)(CCl)c1ccccc1C.
What is the InChIKey of 1-[1-chloro-2-(chloromethyl)-4-ethyloctan-2-yl]-2-methylbenzene?
The InChIKey is MREZSNJGDJVSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28Cl2/c1-4-6-10-16(5-2)12-18(13-19,14-20)17-11-8-7-9-15(17)3/h7-9,11,16H,4-6,10,12-14H2,1-3H3.
What are the key properties of 1-[1-chloro-2-(chloromethyl)-4-ethyloctan-2-yl]-2-methylbenzene?
1-[1-chloro-2-(chloromethyl)-4-ethyloctan-2-yl]-2-methylbenzene has a molecular weight of 315.33 g/mol, XLogP of 6.32, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-2-(chloromethyl)-4-ethyloctan-2-yl]-2-methylbenzene is sourced from PubChem (CID 79453391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).