1-(1-chloroheptyl)-4-propylbenzene

C16H25Cl — CID 114753506

IUPAC1-(1-chloroheptyl)-4-propylbenzene
SMILESCCCCCCC(Cl)c1ccc(CCC)cc1
InChIInChI=1S/C16H25Cl/c1-3-5-6-7-9-16(17)15-12-10-14(8-4-2)11-13-15/h10-13,16H,3-9H2,1-2H3
InChIKeyDMKXWUAIBFLBLL-UHFFFAOYSA-N
MW252.83 g/mol
LogP5.89
Rot. Bonds8

About 1-(1-chloroheptyl)-4-propylbenzene

1-(1-chloroheptyl)-4-propylbenzene (PubChem CID 114753506) has the molecular formula C16H25Cl and a molecular weight of 252.83 g/mol. Its IUPAC name is 1-(1-chloroheptyl)-4-propylbenzene.

Molecular Properties

Compound Name1-(1-chloroheptyl)-4-propylbenzene
PubChem CID114753506
Molecular FormulaC16H25Cl
Molecular Weight252.83 g/mol
Exact Mass252.16
IUPAC Name1-(1-chloroheptyl)-4-propylbenzene
SMILESCCCCCCC(Cl)c1ccc(CCC)cc1
InChIInChI=1S/C16H25Cl/c1-3-5-6-7-9-16(17)15-12-10-14(8-4-2)11-13-15/h10-13,16H,3-9H2,1-2H3
InChIKeyDMKXWUAIBFLBLL-UHFFFAOYSA-N
XLogP5.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.83
LogP ≤ 55.89
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
1-chloro-4-(1-chlorooctyl)benzene
CID 63429176
1-(1-chlorooctyl)-4-propan-2-ylbenzene
CID 55199303
1-(1-chloropropyl)-4-propylbenzene
CID 63432383
1-(1-bromoheptyl)-4-propylbenzene
CID 114753586
1-hexadecyl-4-[1-(4-hexadecylphenyl)hexadecyl]benzene
CID 21436596
1-(1-chlorohexyl)-4-(2-methylbutan-2-yl)benzene
CID 66258041
methyl 4-[4-(1-chloropentyl)phenyl]butanoate
CID 10826801
1-butyl-4-(1-chloro-3-methylbutyl)benzene
CID 63431905
1-(1-bromoheptyl)-4-butylbenzene
CID 114753581
1-butyl-4-(1-chloro-3-cyclohexylpropyl)benzene
CID 63431518
4-(1-chlorohexyl)-1,2-diethylbenzene
CID 115482830

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloroheptyl)-4-propylbenzene?
The IUPAC name of 1-(1-chloroheptyl)-4-propylbenzene (CID 114753506) is 1-(1-chloroheptyl)-4-propylbenzene.
What is the SMILES notation for 1-(1-chloroheptyl)-4-propylbenzene?
The canonical SMILES for 1-(1-chloroheptyl)-4-propylbenzene is CCCCCCC(Cl)c1ccc(CCC)cc1.
What is the InChIKey of 1-(1-chloroheptyl)-4-propylbenzene?
The InChIKey is DMKXWUAIBFLBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Cl/c1-3-5-6-7-9-16(17)15-12-10-14(8-4-2)11-13-15/h10-13,16H,3-9H2,1-2H3.
What are the key properties of 1-(1-chloroheptyl)-4-propylbenzene?
1-(1-chloroheptyl)-4-propylbenzene has a molecular weight of 252.83 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloroheptyl)-4-propylbenzene is sourced from PubChem (CID 114753506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).