1-(1-chlorohexyl)-4-(2-methylbutan-2-yl)benzene

C17H27Cl — CID 66258041

IUPAC1-(1-chlorohexyl)-4-(2-methylbutan-2-yl)benzene
SMILESCCCCCC(Cl)c1ccc(C(C)(C)CC)cc1
InChIInChI=1S/C17H27Cl/c1-5-7-8-9-16(18)14-10-12-15(13-11-14)17(3,4)6-2/h10-13,16H,5-9H2,1-4H3
InChIKeyUEGPKEVZBLZPJR-UHFFFAOYSA-N
MW266.86 g/mol
LogP6.23
Rot. Bonds7

About 1-(1-chlorohexyl)-4-(2-methylbutan-2-yl)benzene

1-(1-chlorohexyl)-4-(2-methylbutan-2-yl)benzene (PubChem CID 66258041) has the molecular formula C17H27Cl and a molecular weight of 266.86 g/mol. Its IUPAC name is 1-(1-chlorohexyl)-4-(2-methylbutan-2-yl)benzene.

Molecular Properties

Compound Name1-(1-chlorohexyl)-4-(2-methylbutan-2-yl)benzene
PubChem CID66258041
Molecular FormulaC17H27Cl
Molecular Weight266.86 g/mol
Exact Mass266.18
IUPAC Name1-(1-chlorohexyl)-4-(2-methylbutan-2-yl)benzene
SMILESCCCCCC(Cl)c1ccc(C(C)(C)CC)cc1
InChIInChI=1S/C17H27Cl/c1-5-7-8-9-16(18)14-10-12-15(13-11-14)17(3,4)6-2/h10-13,16H,5-9H2,1-4H3
InChIKeyUEGPKEVZBLZPJR-UHFFFAOYSA-N
XLogP6.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.86
LogP ≤ 56.23
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-chloroethyl)-4-(2-methylbutan-2-yl)benzene
CID 66259205
1-[1-chloro-3-(2,2-difluoroethoxy)propyl]-4-(2-methylbutan-2-yl)benzene
CID 103211192
1-(1-chloroheptyl)-4-propylbenzene
CID 114753506
1-[chloro-(4-ethylphenyl)methyl]-4-(2-methylbutan-2-yl)benzene
CID 66259588
4-(1-chlorohexyl)-1,2-diethylbenzene
CID 115482830
2,2-dimethyl-1-[4-(2-methylbutan-2-yl)phenyl]propan-1-amine
CID 66259173
1-butan-2-yl-4-(2-methylbutan-2-yl)benzene
CID 54072029
1-[(1S)-1-iodoethyl]-4-(2-methylbutan-2-yl)benzene
CID 118596148
1-(1-chloropentyl)-4-phenylbenzene
CID 63429246

Frequently Asked Questions

What is the IUPAC name of 1-(1-chlorohexyl)-4-(2-methylbutan-2-yl)benzene?
The IUPAC name of 1-(1-chlorohexyl)-4-(2-methylbutan-2-yl)benzene (CID 66258041) is 1-(1-chlorohexyl)-4-(2-methylbutan-2-yl)benzene.
What is the SMILES notation for 1-(1-chlorohexyl)-4-(2-methylbutan-2-yl)benzene?
The canonical SMILES for 1-(1-chlorohexyl)-4-(2-methylbutan-2-yl)benzene is CCCCCC(Cl)c1ccc(C(C)(C)CC)cc1.
What is the InChIKey of 1-(1-chlorohexyl)-4-(2-methylbutan-2-yl)benzene?
The InChIKey is UEGPKEVZBLZPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27Cl/c1-5-7-8-9-16(18)14-10-12-15(13-11-14)17(3,4)6-2/h10-13,16H,5-9H2,1-4H3.
What are the key properties of 1-(1-chlorohexyl)-4-(2-methylbutan-2-yl)benzene?
1-(1-chlorohexyl)-4-(2-methylbutan-2-yl)benzene has a molecular weight of 266.86 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chlorohexyl)-4-(2-methylbutan-2-yl)benzene is sourced from PubChem (CID 66258041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).