1-(1,5-dichloropentyl)-4-methylbenzene

C12H16Cl2 — CID 54532884

IUPAC1-(1,5-dichloropentyl)-4-methylbenzene
SMILESCc1ccc(C(Cl)CCCCCl)cc1
InChIInChI=1S/C12H16Cl2/c1-10-5-7-11(8-6-10)12(14)4-2-3-9-13/h5-8,12H,2-4,9H2,1H3
InChIKeyXKNXGPITCHWNME-UHFFFAOYSA-N
MW231.17 g/mol
LogP4.68
Rot. Bonds5

About 1-(1,5-dichloropentyl)-4-methylbenzene

1-(1,5-dichloropentyl)-4-methylbenzene (PubChem CID 54532884) has the molecular formula C12H16Cl2 and a molecular weight of 231.17 g/mol. Its IUPAC name is 1-(1,5-dichloropentyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(1,5-dichloropentyl)-4-methylbenzene
PubChem CID54532884
Molecular FormulaC12H16Cl2
Molecular Weight231.17 g/mol
Exact Mass230.06
IUPAC Name1-(1,5-dichloropentyl)-4-methylbenzene
SMILESCc1ccc(C(Cl)CCCCCl)cc1
InChIInChI=1S/C12H16Cl2/c1-10-5-7-11(8-6-10)12(14)4-2-3-9-13/h5-8,12H,2-4,9H2,1H3
InChIKeyXKNXGPITCHWNME-UHFFFAOYSA-N
XLogP4.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 54.68
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-(1-chloroheptyl)-4-methylbenzene
CID 114753474
4-chloro-4-(4-methylphenyl)butan-1-ol
CID 82366948
1-(1,2-dichloroethyl)-4-methylbenzene
CID 587413
1-(1-chloro-4-methylpentyl)-4-methylbenzene
CID 63428910
1-(6-chlorohexylsulfanyl)-4-methylbenzene
CID 63499124
3-(1,5-dichloropentyl)pyridine
CID 19894703
1-(1-chlorooctyl)-4-propan-2-ylbenzene
CID 55199303
1-chloro-4-(1-chlorooctyl)benzene
CID 63429176
1-(1-chloropentyl)-4-phenylbenzene
CID 63429246
1-chloro-4-[4-(1-chloropentyl)phenyl]benzene
CID 22760341
1-(1-chloroheptyl)-4-propylbenzene
CID 114753506
(1-chloro-7-methyloctyl)benzene
CID 83169221

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dichloropentyl)-4-methylbenzene?
The IUPAC name of 1-(1,5-dichloropentyl)-4-methylbenzene (CID 54532884) is 1-(1,5-dichloropentyl)-4-methylbenzene.
What is the SMILES notation for 1-(1,5-dichloropentyl)-4-methylbenzene?
The canonical SMILES for 1-(1,5-dichloropentyl)-4-methylbenzene is Cc1ccc(C(Cl)CCCCCl)cc1.
What is the InChIKey of 1-(1,5-dichloropentyl)-4-methylbenzene?
The InChIKey is XKNXGPITCHWNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2/c1-10-5-7-11(8-6-10)12(14)4-2-3-9-13/h5-8,12H,2-4,9H2,1H3.
What are the key properties of 1-(1,5-dichloropentyl)-4-methylbenzene?
1-(1,5-dichloropentyl)-4-methylbenzene has a molecular weight of 231.17 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dichloropentyl)-4-methylbenzene is sourced from PubChem (CID 54532884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).