1-[2-(chloromethyl)-4-ethyloctyl]-4-methylbenzene

C18H29Cl — CID 66034803

IUPAC1-[2-(chloromethyl)-4-ethyloctyl]-4-methylbenzene
SMILESCCCCC(CC)CC(CCl)Cc1ccc(C)cc1
InChIInChI=1S/C18H29Cl/c1-4-6-7-16(5-2)12-18(14-19)13-17-10-8-15(3)9-11-17/h8-11,16,18H,4-7,12-14H2,1-3H3
InChIKeyVUFYHLZZFKXLIH-UHFFFAOYSA-N
MW280.88 g/mol
LogP6.00
Rot. Bonds9

About 1-[2-(chloromethyl)-4-ethyloctyl]-4-methylbenzene

1-[2-(chloromethyl)-4-ethyloctyl]-4-methylbenzene (PubChem CID 66034803) has the molecular formula C18H29Cl and a molecular weight of 280.88 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-4-ethyloctyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)-4-ethyloctyl]-4-methylbenzene
PubChem CID66034803
Molecular FormulaC18H29Cl
Molecular Weight280.88 g/mol
Exact Mass280.20
IUPAC Name1-[2-(chloromethyl)-4-ethyloctyl]-4-methylbenzene
SMILESCCCCC(CC)CC(CCl)Cc1ccc(C)cc1
InChIInChI=1S/C18H29Cl/c1-4-6-7-16(5-2)12-18(14-19)13-17-10-8-15(3)9-11-17/h8-11,16,18H,4-7,12-14H2,1-3H3
InChIKeyVUFYHLZZFKXLIH-UHFFFAOYSA-N
XLogP6.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.88
LogP ≤ 56.00
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

1-[2-(chloromethyl)hexyl]-4-methylbenzene
CID 66033472
1-chloro-4-[2-(chloromethyl)-4-ethyloctyl]benzene
CID 66035269
4-ethyl-2-[(4-methylphenyl)methyl]octan-1-amine
CID 55195254
1-[2-(chloromethyl)heptyl]-4-methylbenzene
CID 66033261
4-ethyl-1-(4-methylphenyl)octan-2-ol
CID 63410684
1-[2-(chloromethyl)-4-ethyloctyl]-3-fluorobenzene
CID 66047696
1,2,3,4,5,6-hexakis[4-(2-ethylhexyl)phenyl]benzene
CID 131637875
2-[(4-methylphenyl)methyl]heptan-1-amine
CID 62503996
1-[2-(chloromethyl)-6-methoxyhexyl]-4-methylbenzene
CID 104650668
2-[(4-methylphenyl)methyl]undecan-1-ol
CID 66059453
1-chloro-4-[2-(chloromethyl)octyl]benzene
CID 66034614
1-[2-(bromomethyl)octyl]-4-methylbenzene
CID 66042675

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-4-ethyloctyl]-4-methylbenzene?
The IUPAC name of 1-[2-(chloromethyl)-4-ethyloctyl]-4-methylbenzene (CID 66034803) is 1-[2-(chloromethyl)-4-ethyloctyl]-4-methylbenzene.
What is the SMILES notation for 1-[2-(chloromethyl)-4-ethyloctyl]-4-methylbenzene?
The canonical SMILES for 1-[2-(chloromethyl)-4-ethyloctyl]-4-methylbenzene is CCCCC(CC)CC(CCl)Cc1ccc(C)cc1.
What is the InChIKey of 1-[2-(chloromethyl)-4-ethyloctyl]-4-methylbenzene?
The InChIKey is VUFYHLZZFKXLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29Cl/c1-4-6-7-16(5-2)12-18(14-19)13-17-10-8-15(3)9-11-17/h8-11,16,18H,4-7,12-14H2,1-3H3.
What are the key properties of 1-[2-(chloromethyl)-4-ethyloctyl]-4-methylbenzene?
1-[2-(chloromethyl)-4-ethyloctyl]-4-methylbenzene has a molecular weight of 280.88 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-4-ethyloctyl]-4-methylbenzene is sourced from PubChem (CID 66034803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).