2-[2-(chloromethyl)but-1-enyl]-1,4-dimethylbenzene

C13H17Cl — CID 79334693

IUPAC2-[2-(chloromethyl)but-1-enyl]-1,4-dimethylbenzene
SMILESCCC(=Cc1cc(C)ccc1C)CCl
InChIInChI=1S/C13H17Cl/c1-4-12(9-14)8-13-7-10(2)5-6-11(13)3/h5-8H,4,9H2,1-3H3
InChIKeyHKQBOXCUQZUPHR-UHFFFAOYSA-N
MW208.73 g/mol
LogP4.34
Rot. Bonds3

About 2-[2-(chloromethyl)but-1-enyl]-1,4-dimethylbenzene

2-[2-(chloromethyl)but-1-enyl]-1,4-dimethylbenzene (PubChem CID 79334693) has the molecular formula C13H17Cl and a molecular weight of 208.73 g/mol. Its IUPAC name is 2-[2-(chloromethyl)but-1-enyl]-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-[2-(chloromethyl)but-1-enyl]-1,4-dimethylbenzene
PubChem CID79334693
Molecular FormulaC13H17Cl
Molecular Weight208.73 g/mol
Exact Mass208.10
IUPAC Name2-[2-(chloromethyl)but-1-enyl]-1,4-dimethylbenzene
SMILESCCC(=Cc1cc(C)ccc1C)CCl
InChIInChI=1S/C13H17Cl/c1-4-12(9-14)8-13-7-10(2)5-6-11(13)3/h5-8H,4,9H2,1-3H3
InChIKeyHKQBOXCUQZUPHR-UHFFFAOYSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.73
LogP ≤ 54.34
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

1,4-dimethyl-2-[(E)-2-methylbut-1-enyl]benzene;ethane
CID 143194755
2-[2-(chloromethyl)but-1-enyl]-1,3,5-trimethylbenzene
CID 79335494
4-[2-(chloromethyl)but-1-enyl]-1-methoxy-2-methylbenzene
CID 79335032
1,4-dimethyl-2-(2-methylbut-1-en-3-ynyl)benzene
CID 123393839
2,4-dimethyl-1-[(Z)-2-methylbut-1-enyl]benzene
CID 144671874
2-[2-(3-but-1-en-2-ylphenyl)hex-1-enyl]-1,4-dimethylbenzene
CID 142815850
2,5-dimethylbenzaldehyde;ethane
CID 142106726
(E)-3-(2,5-dimethylphenyl)prop-2-enoate
CID 7019631
1,5-dibromo-3-[2-(chloromethyl)but-1-enyl]-2-methoxybenzene
CID 79334125
1-[2-(chloromethyl)but-1-enyl]-2-(difluoromethoxy)benzene
CID 79334225
chloro-[3-(2,5-dimethylphenyl)prop-2-enyl]silane
CID 152755500
4-ethyl-1-methyl-2-[(E)-2-(3-methylphenyl)but-1-enyl]benzene
CID 145300557

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)but-1-enyl]-1,4-dimethylbenzene?
The IUPAC name of 2-[2-(chloromethyl)but-1-enyl]-1,4-dimethylbenzene (CID 79334693) is 2-[2-(chloromethyl)but-1-enyl]-1,4-dimethylbenzene.
What is the SMILES notation for 2-[2-(chloromethyl)but-1-enyl]-1,4-dimethylbenzene?
The canonical SMILES for 2-[2-(chloromethyl)but-1-enyl]-1,4-dimethylbenzene is CCC(=Cc1cc(C)ccc1C)CCl.
What is the InChIKey of 2-[2-(chloromethyl)but-1-enyl]-1,4-dimethylbenzene?
The InChIKey is HKQBOXCUQZUPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl/c1-4-12(9-14)8-13-7-10(2)5-6-11(13)3/h5-8H,4,9H2,1-3H3.
What are the key properties of 2-[2-(chloromethyl)but-1-enyl]-1,4-dimethylbenzene?
2-[2-(chloromethyl)but-1-enyl]-1,4-dimethylbenzene has a molecular weight of 208.73 g/mol, XLogP of 4.34, 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]-1,4-dimethylbenzene is sourced from PubChem (CID 79334693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).