2-[2-(chloromethyl)but-1-enyl]-1,3,5-trimethylbenzene

C14H19Cl — CID 79335494

IUPAC2-[2-(chloromethyl)but-1-enyl]-1,3,5-trimethylbenzene
SMILESCCC(=Cc1c(C)cc(C)cc1C)CCl
InChIInChI=1S/C14H19Cl/c1-5-13(9-15)8-14-11(3)6-10(2)7-12(14)4/h6-8H,5,9H2,1-4H3
InChIKeyQKLNFHVGJQIIRF-UHFFFAOYSA-N
MW222.76 g/mol
LogP4.64
Rot. Bonds3

About 2-[2-(chloromethyl)but-1-enyl]-1,3,5-trimethylbenzene

2-[2-(chloromethyl)but-1-enyl]-1,3,5-trimethylbenzene (PubChem CID 79335494) has the molecular formula C14H19Cl and a molecular weight of 222.76 g/mol. Its IUPAC name is 2-[2-(chloromethyl)but-1-enyl]-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-[2-(chloromethyl)but-1-enyl]-1,3,5-trimethylbenzene
PubChem CID79335494
Molecular FormulaC14H19Cl
Molecular Weight222.76 g/mol
Exact Mass222.12
IUPAC Name2-[2-(chloromethyl)but-1-enyl]-1,3,5-trimethylbenzene
SMILESCCC(=Cc1c(C)cc(C)cc1C)CCl
InChIInChI=1S/C14H19Cl/c1-5-13(9-15)8-14-11(3)6-10(2)7-12(14)4/h6-8H,5,9H2,1-4H3
InChIKeyQKLNFHVGJQIIRF-UHFFFAOYSA-N
XLogP4.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.76
LogP ≤ 54.64
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

2-[2-(bromomethyl)but-1-enyl]-1,3,5-trimethylbenzene
CID 79323296
2-[2-(chloromethyl)but-1-enyl]-1,4-dimethylbenzene
CID 79334693
2-(chloromethyl)but-1-enylbenzene
CID 54330617
2-methyl-3-(2,4,6-trimethylphenyl)prop-2-en-1-ol
CID 79334687
3-[(Z)-2-(chloromethyl)but-1-enyl]furan
CID 131350500
(Z)-1,2-bis(2,4,6-trimethylphenyl)ethenol
CID 14636851
1,2-bis(2,4,6-trimethylphenyl)ethenol
CID 159845786
4-chloro-2-[2-(chloromethyl)but-1-enyl]thiophene
CID 79426803
2-ethenyl-1,3,5-trimethylbenzene
CID 158735169
2-(4-chlorobut-1-enyl)-1,3,5-trimethylbenzene
CID 170498967
3-(chloromethyl)pent-2-ene
CID 123349143
1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-ol
CID 86120683

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)but-1-enyl]-1,3,5-trimethylbenzene?
The IUPAC name of 2-[2-(chloromethyl)but-1-enyl]-1,3,5-trimethylbenzene (CID 79335494) is 2-[2-(chloromethyl)but-1-enyl]-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-[2-(chloromethyl)but-1-enyl]-1,3,5-trimethylbenzene?
The canonical SMILES for 2-[2-(chloromethyl)but-1-enyl]-1,3,5-trimethylbenzene is CCC(=Cc1c(C)cc(C)cc1C)CCl.
What is the InChIKey of 2-[2-(chloromethyl)but-1-enyl]-1,3,5-trimethylbenzene?
The InChIKey is QKLNFHVGJQIIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl/c1-5-13(9-15)8-14-11(3)6-10(2)7-12(14)4/h6-8H,5,9H2,1-4H3.
What are the key properties of 2-[2-(chloromethyl)but-1-enyl]-1,3,5-trimethylbenzene?
2-[2-(chloromethyl)but-1-enyl]-1,3,5-trimethylbenzene has a molecular weight of 222.76 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)but-1-enyl]-1,3,5-trimethylbenzene is sourced from PubChem (CID 79335494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).