1-(6-chlorohexyl)-4-methylbenzene;ethane

C15H25Cl — CID 144525982

IUPAC1-(6-chlorohexyl)-4-methylbenzene;ethane
SMILESCC.Cc1ccc(CCCCCCCl)cc1
InChIInChI=1S/C13H19Cl.C2H6/c1-12-7-9-13(10-8-12)6-4-2-3-5-11-14;1-2/h7-10H,2-6,11H2,1H3;1-2H3
InChIKeyNQKXYQJMXIFWHY-UHFFFAOYSA-N
MW240.82 g/mol
LogP5.36
Rot. Bonds6

About 1-(6-chlorohexyl)-4-methylbenzene;ethane

1-(6-chlorohexyl)-4-methylbenzene;ethane (PubChem CID 144525982) has the molecular formula C15H25Cl and a molecular weight of 240.82 g/mol. Its IUPAC name is 1-(6-chlorohexyl)-4-methylbenzene;ethane.

Molecular Properties

Compound Name1-(6-chlorohexyl)-4-methylbenzene;ethane
PubChem CID144525982
Molecular FormulaC15H25Cl
Molecular Weight240.82 g/mol
Exact Mass240.16
IUPAC Name1-(6-chlorohexyl)-4-methylbenzene;ethane
SMILESCC.Cc1ccc(CCCCCCCl)cc1
InChIInChI=1S/C13H19Cl.C2H6/c1-12-7-9-13(10-8-12)6-4-2-3-5-11-14;1-2/h7-10H,2-6,11H2,1H3;1-2H3
InChIKeyNQKXYQJMXIFWHY-UHFFFAOYSA-N
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.82
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloropropyl)-4-methylbenzene
CID 12932085
1-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]benzene
CID 4174966
4-chlorobutylbenzene;ethane
CID 142108519
1-methyl-4-octylbenzene
CID 11052746
1-(5-chloropentyl)-4-fluorobenzene
CID 57030730
1-(5-fluoropentyl)-4-methylbenzene
CID 172812127
1-(5-chloropentyl)-4-[4-(5-chloropentyl)phenyl]sulfanylbenzene
CID 57101614
1-methyl-4-[9-[9-(4-methylphenyl)nonoxy]nonyl]benzene
CID 141394605
3-chloro-N-[2-(4-methylphenyl)ethyl]propan-1-amine
CID 115215788
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine
CID 58273977
2-methyl-4-[7-(4-methylphenyl)heptyl]azete
CID 170246594
CID 70388398
CID 70388398

Frequently Asked Questions

What is the IUPAC name of 1-(6-chlorohexyl)-4-methylbenzene;ethane?
The IUPAC name of 1-(6-chlorohexyl)-4-methylbenzene;ethane (CID 144525982) is 1-(6-chlorohexyl)-4-methylbenzene;ethane.
What is the SMILES notation for 1-(6-chlorohexyl)-4-methylbenzene;ethane?
The canonical SMILES for 1-(6-chlorohexyl)-4-methylbenzene;ethane is CC.Cc1ccc(CCCCCCCl)cc1.
What is the InChIKey of 1-(6-chlorohexyl)-4-methylbenzene;ethane?
The InChIKey is NQKXYQJMXIFWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl.C2H6/c1-12-7-9-13(10-8-12)6-4-2-3-5-11-14;1-2/h7-10H,2-6,11H2,1H3;1-2H3.
What are the key properties of 1-(6-chlorohexyl)-4-methylbenzene;ethane?
1-(6-chlorohexyl)-4-methylbenzene;ethane has a molecular weight of 240.82 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chlorohexyl)-4-methylbenzene;ethane is sourced from PubChem (CID 144525982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).