1-(3-chloroprop-1-enyl)-2,4,5-trimethylbenzene

C12H15Cl — CID 79323104

IUPAC1-(3-chloroprop-1-enyl)-2,4,5-trimethylbenzene
SMILESCc1cc(C)c(C=CCCl)cc1C
InChIInChI=1S/C12H15Cl/c1-9-7-11(3)12(5-4-6-13)8-10(9)2/h4-5,7-8H,6H2,1-3H3
InChIKeyJMVWLZZCROHMQL-UHFFFAOYSA-N
MW194.70 g/mol
LogP3.86
Rot. Bonds2

About 1-(3-chloroprop-1-enyl)-2,4,5-trimethylbenzene

1-(3-chloroprop-1-enyl)-2,4,5-trimethylbenzene (PubChem CID 79323104) has the molecular formula C12H15Cl and a molecular weight of 194.70 g/mol. Its IUPAC name is 1-(3-chloroprop-1-enyl)-2,4,5-trimethylbenzene.

Molecular Properties

Compound Name1-(3-chloroprop-1-enyl)-2,4,5-trimethylbenzene
PubChem CID79323104
Molecular FormulaC12H15Cl
Molecular Weight194.70 g/mol
Exact Mass194.09
IUPAC Name1-(3-chloroprop-1-enyl)-2,4,5-trimethylbenzene
SMILESCc1cc(C)c(C=CCCl)cc1C
InChIInChI=1S/C12H15Cl/c1-9-7-11(3)12(5-4-6-13)8-10(9)2/h4-5,7-8H,6H2,1-3H3
InChIKeyJMVWLZZCROHMQL-UHFFFAOYSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.70
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-1-enyl)-2,4,5-trimethylbenzene?
The IUPAC name of 1-(3-chloroprop-1-enyl)-2,4,5-trimethylbenzene (CID 79323104) is 1-(3-chloroprop-1-enyl)-2,4,5-trimethylbenzene.
What is the SMILES notation for 1-(3-chloroprop-1-enyl)-2,4,5-trimethylbenzene?
The canonical SMILES for 1-(3-chloroprop-1-enyl)-2,4,5-trimethylbenzene is Cc1cc(C)c(C=CCCl)cc1C.
What is the InChIKey of 1-(3-chloroprop-1-enyl)-2,4,5-trimethylbenzene?
The InChIKey is JMVWLZZCROHMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl/c1-9-7-11(3)12(5-4-6-13)8-10(9)2/h4-5,7-8H,6H2,1-3H3.
What are the key properties of 1-(3-chloroprop-1-enyl)-2,4,5-trimethylbenzene?
1-(3-chloroprop-1-enyl)-2,4,5-trimethylbenzene has a molecular weight of 194.70 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroprop-1-enyl)-2,4,5-trimethylbenzene is sourced from PubChem (CID 79323104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).