1-(1-chloro-2-methylbutyl)-2,3,4,5,6-pentamethylbenzene

C16H25Cl — CID 63430342

IUPAC1-(1-chloro-2-methylbutyl)-2,3,4,5,6-pentamethylbenzene
SMILESCCC(C)C(Cl)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C16H25Cl/c1-8-9(2)16(17)15-13(6)11(4)10(3)12(5)14(15)7/h9,16H,8H2,1-7H3
InChIKeyOHWGGAHHZXYFHT-UHFFFAOYSA-N
MW252.83 g/mol
LogP5.55
Rot. Bonds3

About 1-(1-chloro-2-methylbutyl)-2,3,4,5,6-pentamethylbenzene

1-(1-chloro-2-methylbutyl)-2,3,4,5,6-pentamethylbenzene (PubChem CID 63430342) has the molecular formula C16H25Cl and a molecular weight of 252.83 g/mol. Its IUPAC name is 1-(1-chloro-2-methylbutyl)-2,3,4,5,6-pentamethylbenzene.

Molecular Properties

Compound Name1-(1-chloro-2-methylbutyl)-2,3,4,5,6-pentamethylbenzene
PubChem CID63430342
Molecular FormulaC16H25Cl
Molecular Weight252.83 g/mol
Exact Mass252.16
IUPAC Name1-(1-chloro-2-methylbutyl)-2,3,4,5,6-pentamethylbenzene
SMILESCCC(C)C(Cl)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C16H25Cl/c1-8-9(2)16(17)15-13(6)11(4)10(3)12(5)14(15)7/h9,16H,8H2,1-7H3
InChIKeyOHWGGAHHZXYFHT-UHFFFAOYSA-N
XLogP5.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.83
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Hexamethylbenzene
CID 6908
Hexaethylbenzene
CID 11791
3,6-Bis(chloromethyl)durene
CID 76402
2,5-Bis(chloromethyl)-p-xylene
CID 80530
4,6-Bis(chloromethyl)-m-xylene
CID 220296
Benzene, 1-(chloromethyl)-2,3,4,5,6-pentamethyl-
CID 68087
Benzene, 2-(chloromethyl)-1,4-dimethyl-
CID 69987
2,4-Dimethylbenzyl chloride
CID 69989
2,4,6-Trimethylbenzyl chloride
CID 74108
3-(Chloromethyl)-1,2,4,5-tetramethylbenzene
CID 81939
2,4-Bis(chloromethyl)-1,3,5-trimethylbenzene
CID 137095
1,3,5-Tris(chloromethyl)-2,4,6-trimethylbenzene
CID 291188

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-2-methylbutyl)-2,3,4,5,6-pentamethylbenzene?
The IUPAC name of 1-(1-chloro-2-methylbutyl)-2,3,4,5,6-pentamethylbenzene (CID 63430342) is 1-(1-chloro-2-methylbutyl)-2,3,4,5,6-pentamethylbenzene.
What is the SMILES notation for 1-(1-chloro-2-methylbutyl)-2,3,4,5,6-pentamethylbenzene?
The canonical SMILES for 1-(1-chloro-2-methylbutyl)-2,3,4,5,6-pentamethylbenzene is CCC(C)C(Cl)c1c(C)c(C)c(C)c(C)c1C.
What is the InChIKey of 1-(1-chloro-2-methylbutyl)-2,3,4,5,6-pentamethylbenzene?
The InChIKey is OHWGGAHHZXYFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Cl/c1-8-9(2)16(17)15-13(6)11(4)10(3)12(5)14(15)7/h9,16H,8H2,1-7H3.
What are the key properties of 1-(1-chloro-2-methylbutyl)-2,3,4,5,6-pentamethylbenzene?
1-(1-chloro-2-methylbutyl)-2,3,4,5,6-pentamethylbenzene has a molecular weight of 252.83 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-2-methylbutyl)-2,3,4,5,6-pentamethylbenzene is sourced from PubChem (CID 63430342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).