4-(1-chlorohexyl)-1,2-diethylbenzene

C16H25Cl — CID 115482830

IUPAC4-(1-chlorohexyl)-1,2-diethylbenzene
SMILESCCCCCC(Cl)c1ccc(CC)c(CC)c1
InChIInChI=1S/C16H25Cl/c1-4-7-8-9-16(17)15-11-10-13(5-2)14(6-3)12-15/h10-12,16H,4-9H2,1-3H3
InChIKeyLNVVMMXIZUDBAC-UHFFFAOYSA-N
MW252.83 g/mol
LogP5.67
Rot. Bonds7

About 4-(1-chlorohexyl)-1,2-diethylbenzene

4-(1-chlorohexyl)-1,2-diethylbenzene (PubChem CID 115482830) has the molecular formula C16H25Cl and a molecular weight of 252.83 g/mol. Its IUPAC name is 4-(1-chlorohexyl)-1,2-diethylbenzene.

Molecular Properties

Compound Name4-(1-chlorohexyl)-1,2-diethylbenzene
PubChem CID115482830
Molecular FormulaC16H25Cl
Molecular Weight252.83 g/mol
Exact Mass252.16
IUPAC Name4-(1-chlorohexyl)-1,2-diethylbenzene
SMILESCCCCCC(Cl)c1ccc(CC)c(CC)c1
InChIInChI=1S/C16H25Cl/c1-4-7-8-9-16(17)15-11-10-13(5-2)14(6-3)12-15/h10-12,16H,4-9H2,1-3H3
InChIKeyLNVVMMXIZUDBAC-UHFFFAOYSA-N
XLogP5.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.83
LogP ≤ 55.67
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

4-(1-chloro-4-methylpentyl)-1,2-diethylbenzene
CID 115482880
1-(3,4-diethylphenyl)hexan-1-amine
CID 113319060
1-(3,4-diethylphenyl)-N-methylnonan-1-amine
CID 115482264
1-(3,4-diethylphenyl)-N-ethylheptan-1-amine
CID 114752651
1-chloro-4-(1-chlorooctyl)benzene
CID 63429176
1-(1-chloroheptyl)-4-methylbenzene
CID 114753474
1-(1-chlorooctyl)-4-propan-2-ylbenzene
CID 55199303
1,3-bis(1-chloropentyl)benzene
CID 175007094
2-chloro-4-(1-chlorohexyl)-1-methoxybenzene
CID 63431280
2-bromo-4-(1-chloroheptyl)-1-fluorobenzene
CID 114753675
1-(1-chloroheptyl)-4-propylbenzene
CID 114753506
6-(1-chlorodecyl)-3H-1,3-benzoxazol-2-one
CID 65426013

Frequently Asked Questions

What is the IUPAC name of 4-(1-chlorohexyl)-1,2-diethylbenzene?
The IUPAC name of 4-(1-chlorohexyl)-1,2-diethylbenzene (CID 115482830) is 4-(1-chlorohexyl)-1,2-diethylbenzene.
What is the SMILES notation for 4-(1-chlorohexyl)-1,2-diethylbenzene?
The canonical SMILES for 4-(1-chlorohexyl)-1,2-diethylbenzene is CCCCCC(Cl)c1ccc(CC)c(CC)c1.
What is the InChIKey of 4-(1-chlorohexyl)-1,2-diethylbenzene?
The InChIKey is LNVVMMXIZUDBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Cl/c1-4-7-8-9-16(17)15-11-10-13(5-2)14(6-3)12-15/h10-12,16H,4-9H2,1-3H3.
What are the key properties of 4-(1-chlorohexyl)-1,2-diethylbenzene?
4-(1-chlorohexyl)-1,2-diethylbenzene has a molecular weight of 252.83 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chlorohexyl)-1,2-diethylbenzene is sourced from PubChem (CID 115482830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).