1-(chloromethyl)-4,5-dimethoxy-2-methyl-3-prop-2-enylbenzene

C13H17ClO2 — CID 102500877

IUPAC1-(chloromethyl)-4,5-dimethoxy-2-methyl-3-prop-2-enylbenzene
SMILESC=CCc1c(C)c(CCl)cc(OC)c1OC
InChIInChI=1S/C13H17ClO2/c1-5-6-11-9(2)10(8-14)7-12(15-3)13(11)16-4/h5,7H,1,6,8H2,2-4H3
InChIKeyOJIJZOSXASFELN-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.48
Rot. Bonds5

About 1-(chloromethyl)-4,5-dimethoxy-2-methyl-3-prop-2-enylbenzene

1-(chloromethyl)-4,5-dimethoxy-2-methyl-3-prop-2-enylbenzene (PubChem CID 102500877) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 1-(chloromethyl)-4,5-dimethoxy-2-methyl-3-prop-2-enylbenzene.

Molecular Properties

Compound Name1-(chloromethyl)-4,5-dimethoxy-2-methyl-3-prop-2-enylbenzene
PubChem CID102500877
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name1-(chloromethyl)-4,5-dimethoxy-2-methyl-3-prop-2-enylbenzene
SMILESC=CCc1c(C)c(CCl)cc(OC)c1OC
InChIInChI=1S/C13H17ClO2/c1-5-6-11-9(2)10(8-14)7-12(15-3)13(11)16-4/h5,7H,1,6,8H2,2-4H3
InChIKeyOJIJZOSXASFELN-UHFFFAOYSA-N
XLogP3.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4,5-dimethoxy-2-methyl-3-prop-2-enylbenzene?
The IUPAC name of 1-(chloromethyl)-4,5-dimethoxy-2-methyl-3-prop-2-enylbenzene (CID 102500877) is 1-(chloromethyl)-4,5-dimethoxy-2-methyl-3-prop-2-enylbenzene.
What is the SMILES notation for 1-(chloromethyl)-4,5-dimethoxy-2-methyl-3-prop-2-enylbenzene?
The canonical SMILES for 1-(chloromethyl)-4,5-dimethoxy-2-methyl-3-prop-2-enylbenzene is C=CCc1c(C)c(CCl)cc(OC)c1OC.
What is the InChIKey of 1-(chloromethyl)-4,5-dimethoxy-2-methyl-3-prop-2-enylbenzene?
The InChIKey is OJIJZOSXASFELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-5-6-11-9(2)10(8-14)7-12(15-3)13(11)16-4/h5,7H,1,6,8H2,2-4H3.
What are the key properties of 1-(chloromethyl)-4,5-dimethoxy-2-methyl-3-prop-2-enylbenzene?
1-(chloromethyl)-4,5-dimethoxy-2-methyl-3-prop-2-enylbenzene has a molecular weight of 240.73 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4,5-dimethoxy-2-methyl-3-prop-2-enylbenzene is sourced from PubChem (CID 102500877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).