1-bromo-2-(methoxymethoxy)-5-methyl-3-prop-2-enylbenzene

C12H15BrO2 — CID 153312052

IUPAC1-bromo-2-(methoxymethoxy)-5-methyl-3-prop-2-enylbenzene
SMILESC=CCc1cc(C)cc(Br)c1OCOC
InChIInChI=1S/C12H15BrO2/c1-4-5-10-6-9(2)7-11(13)12(10)15-8-14-3/h4,6-7H,1,5,8H2,2-3H3
InChIKeyPLSLLKHLNOKDSD-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.47
Rot. Bonds5

About 1-bromo-2-(methoxymethoxy)-5-methyl-3-prop-2-enylbenzene

1-bromo-2-(methoxymethoxy)-5-methyl-3-prop-2-enylbenzene (PubChem CID 153312052) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 1-bromo-2-(methoxymethoxy)-5-methyl-3-prop-2-enylbenzene.

Molecular Properties

Compound Name1-bromo-2-(methoxymethoxy)-5-methyl-3-prop-2-enylbenzene
PubChem CID153312052
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name1-bromo-2-(methoxymethoxy)-5-methyl-3-prop-2-enylbenzene
SMILESC=CCc1cc(C)cc(Br)c1OCOC
InChIInChI=1S/C12H15BrO2/c1-4-5-10-6-9(2)7-11(13)12(10)15-8-14-3/h4,6-7H,1,5,8H2,2-3H3
InChIKeyPLSLLKHLNOKDSD-UHFFFAOYSA-N
XLogP3.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(methoxymethoxy)-5-methyl-3-prop-2-enylbenzene?
The IUPAC name of 1-bromo-2-(methoxymethoxy)-5-methyl-3-prop-2-enylbenzene (CID 153312052) is 1-bromo-2-(methoxymethoxy)-5-methyl-3-prop-2-enylbenzene.
What is the SMILES notation for 1-bromo-2-(methoxymethoxy)-5-methyl-3-prop-2-enylbenzene?
The canonical SMILES for 1-bromo-2-(methoxymethoxy)-5-methyl-3-prop-2-enylbenzene is C=CCc1cc(C)cc(Br)c1OCOC.
What is the InChIKey of 1-bromo-2-(methoxymethoxy)-5-methyl-3-prop-2-enylbenzene?
The InChIKey is PLSLLKHLNOKDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-4-5-10-6-9(2)7-11(13)12(10)15-8-14-3/h4,6-7H,1,5,8H2,2-3H3.
What are the key properties of 1-bromo-2-(methoxymethoxy)-5-methyl-3-prop-2-enylbenzene?
1-bromo-2-(methoxymethoxy)-5-methyl-3-prop-2-enylbenzene has a molecular weight of 271.15 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(methoxymethoxy)-5-methyl-3-prop-2-enylbenzene is sourced from PubChem (CID 153312052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).