1-chloro-4-[2-(chloromethyl)-4-ethyloctyl]benzene

C17H26Cl2 — CID 66035269

IUPAC1-chloro-4-[2-(chloromethyl)-4-ethyloctyl]benzene
SMILESCCCCC(CC)CC(CCl)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H26Cl2/c1-3-5-6-14(4-2)11-16(13-18)12-15-7-9-17(19)10-8-15/h7-10,14,16H,3-6,11-13H2,1-2H3
InChIKeyKVNWFQGJKNLQEY-UHFFFAOYSA-N
MW301.30 g/mol
LogP6.34
Rot. Bonds9

About 1-chloro-4-[2-(chloromethyl)-4-ethyloctyl]benzene

1-chloro-4-[2-(chloromethyl)-4-ethyloctyl]benzene (PubChem CID 66035269) has the molecular formula C17H26Cl2 and a molecular weight of 301.30 g/mol. Its IUPAC name is 1-chloro-4-[2-(chloromethyl)-4-ethyloctyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[2-(chloromethyl)-4-ethyloctyl]benzene
PubChem CID66035269
Molecular FormulaC17H26Cl2
Molecular Weight301.30 g/mol
Exact Mass300.14
IUPAC Name1-chloro-4-[2-(chloromethyl)-4-ethyloctyl]benzene
SMILESCCCCC(CC)CC(CCl)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H26Cl2/c1-3-5-6-14(4-2)11-16(13-18)12-15-7-9-17(19)10-8-15/h7-10,14,16H,3-6,11-13H2,1-2H3
InChIKeyKVNWFQGJKNLQEY-UHFFFAOYSA-N
XLogP6.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.30
LogP ≤ 56.34
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)-4-ethyloctyl]-4-methylbenzene
CID 66034803
1-chloro-4-[2-(chloromethyl)octyl]benzene
CID 66034614
1-[2-(chloromethyl)-4-ethyloctyl]-3-fluorobenzene
CID 66047696
1-[2-(chloromethyl)hexyl]-4-methylbenzene
CID 66033472
1,2,3,4,5,6-hexakis[4-(2-ethylhexyl)phenyl]benzene
CID 131637875
4-ethyl-2-[(4-methylphenyl)methyl]octan-1-amine
CID 55195254
3-[(4-chlorophenyl)methyl]hexan-1-ol
CID 143267872
1-[2-(chloromethyl)heptyl]-4-methylbenzene
CID 66033261
2-[(3-chlorophenyl)methyl]-4-ethyloctan-1-ol
CID 66059498
1-ethoxy-4-(2-ethylhexyl)benzene
CID 91334560
1-(4-chlorophenyl)-3-ethyl-N-methylheptan-1-amine
CID 55186033
4-ethyl-2-[(4-methoxyphenyl)methyl]octan-1-ol
CID 66058427

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[2-(chloromethyl)-4-ethyloctyl]benzene?
The IUPAC name of 1-chloro-4-[2-(chloromethyl)-4-ethyloctyl]benzene (CID 66035269) is 1-chloro-4-[2-(chloromethyl)-4-ethyloctyl]benzene.
What is the SMILES notation for 1-chloro-4-[2-(chloromethyl)-4-ethyloctyl]benzene?
The canonical SMILES for 1-chloro-4-[2-(chloromethyl)-4-ethyloctyl]benzene is CCCCC(CC)CC(CCl)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[2-(chloromethyl)-4-ethyloctyl]benzene?
The InChIKey is KVNWFQGJKNLQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26Cl2/c1-3-5-6-14(4-2)11-16(13-18)12-15-7-9-17(19)10-8-15/h7-10,14,16H,3-6,11-13H2,1-2H3.
What are the key properties of 1-chloro-4-[2-(chloromethyl)-4-ethyloctyl]benzene?
1-chloro-4-[2-(chloromethyl)-4-ethyloctyl]benzene has a molecular weight of 301.30 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[2-(chloromethyl)-4-ethyloctyl]benzene is sourced from PubChem (CID 66035269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).