3-(1-chloroheptyl)-1,2,4,5-tetramethylbenzene

C17H27Cl — CID 114753498

IUPAC3-(1-chloroheptyl)-1,2,4,5-tetramethylbenzene
SMILESCCCCCCC(Cl)c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C17H27Cl/c1-6-7-8-9-10-16(18)17-14(4)12(2)11-13(3)15(17)5/h11,16H,6-10H2,1-5H3
InChIKeyDUBLLWHGTUPFDB-UHFFFAOYSA-N
MW266.86 g/mol
LogP6.17
Rot. Bonds6

About 3-(1-chloroheptyl)-1,2,4,5-tetramethylbenzene

3-(1-chloroheptyl)-1,2,4,5-tetramethylbenzene (PubChem CID 114753498) has the molecular formula C17H27Cl and a molecular weight of 266.86 g/mol. Its IUPAC name is 3-(1-chloroheptyl)-1,2,4,5-tetramethylbenzene.

Molecular Properties

Compound Name3-(1-chloroheptyl)-1,2,4,5-tetramethylbenzene
PubChem CID114753498
Molecular FormulaC17H27Cl
Molecular Weight266.86 g/mol
Exact Mass266.18
IUPAC Name3-(1-chloroheptyl)-1,2,4,5-tetramethylbenzene
SMILESCCCCCCC(Cl)c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C17H27Cl/c1-6-7-8-9-10-16(18)17-14(4)12(2)11-13(3)15(17)5/h11,16H,6-10H2,1-5H3
InChIKeyDUBLLWHGTUPFDB-UHFFFAOYSA-N
XLogP6.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.86
LogP ≤ 56.17
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-(2,3,5,6-tetramethylphenyl)nonan-1-amine
CID 65448374
2-(1-chloropentyl)-1,3,5-trimethylbenzene
CID 63431372
3-(1-chloro-3-methylpentyl)-1,2,4,5-tetramethylbenzene
CID 114876027
N-ethyl-1-(2,3,5,6-tetramethylphenyl)hexan-1-amine
CID 43490948
5-(1-chlorononyl)-2-fluoro-1,3-dimethylbenzene
CID 65427553
1-bromo-4-(1-chloroheptyl)-2,5-dimethylbenzene
CID 114753647
1-(1-chlorooctyl)-4,5-dimethoxy-2-methylbenzene
CID 63435046
1-(1-chloroheptyl)-4-methylbenzene
CID 114753474
3-(1-chloropentyl)-2,4-dimethylphenol
CID 154224205
1-(1-chlorooctyl)-4-methoxy-2-methylbenzene
CID 63429941
2,5-dibromo-3-(1-chlorododecyl)thiophene
CID 65427146
1-(2,3-dimethylnaphthalen-1-yl)dodecan-1-amine
CID 21316120

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloroheptyl)-1,2,4,5-tetramethylbenzene?
The IUPAC name of 3-(1-chloroheptyl)-1,2,4,5-tetramethylbenzene (CID 114753498) is 3-(1-chloroheptyl)-1,2,4,5-tetramethylbenzene.
What is the SMILES notation for 3-(1-chloroheptyl)-1,2,4,5-tetramethylbenzene?
The canonical SMILES for 3-(1-chloroheptyl)-1,2,4,5-tetramethylbenzene is CCCCCCC(Cl)c1c(C)c(C)cc(C)c1C.
What is the InChIKey of 3-(1-chloroheptyl)-1,2,4,5-tetramethylbenzene?
The InChIKey is DUBLLWHGTUPFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27Cl/c1-6-7-8-9-10-16(18)17-14(4)12(2)11-13(3)15(17)5/h11,16H,6-10H2,1-5H3.
What are the key properties of 3-(1-chloroheptyl)-1,2,4,5-tetramethylbenzene?
3-(1-chloroheptyl)-1,2,4,5-tetramethylbenzene has a molecular weight of 266.86 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloroheptyl)-1,2,4,5-tetramethylbenzene is sourced from PubChem (CID 114753498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).