(E)-1-bromo-3,3-dimethoxy-2-methylprop-1-ene

C6H11BrO2 — CID 12700312

IUPAC(E)-1-bromo-3,3-dimethoxy-2-methylprop-1-ene
SMILESCOC(OC)/C(C)=C/Br
InChIInChI=1S/C6H11BrO2/c1-5(4-7)6(8-2)9-3/h4,6H,1-3H3/b5-4+
InChIKeyGAXWKKAHUHNUKT-SNAWJCMRSA-N
MW195.06 g/mol
LogP1.90
Rot. Bonds3

About (E)-1-bromo-3,3-dimethoxy-2-methylprop-1-ene

(E)-1-bromo-3,3-dimethoxy-2-methylprop-1-ene (PubChem CID 12700312) has the molecular formula C6H11BrO2 and a molecular weight of 195.06 g/mol. Its IUPAC name is (E)-1-bromo-3,3-dimethoxy-2-methylprop-1-ene.

Molecular Properties

Compound Name(E)-1-bromo-3,3-dimethoxy-2-methylprop-1-ene
PubChem CID12700312
Molecular FormulaC6H11BrO2
Molecular Weight195.06 g/mol
Exact Mass193.99
IUPAC Name(E)-1-bromo-3,3-dimethoxy-2-methylprop-1-ene
SMILESCOC(OC)/C(C)=C/Br
InChIInChI=1S/C6H11BrO2/c1-5(4-7)6(8-2)9-3/h4,6H,1-3H3/b5-4+
InChIKeyGAXWKKAHUHNUKT-SNAWJCMRSA-N
XLogP1.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.06
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-bromo-3,3-dimethoxy-2-methylprop-1-ene?
The IUPAC name of (E)-1-bromo-3,3-dimethoxy-2-methylprop-1-ene (CID 12700312) is (E)-1-bromo-3,3-dimethoxy-2-methylprop-1-ene.
What is the SMILES notation for (E)-1-bromo-3,3-dimethoxy-2-methylprop-1-ene?
The canonical SMILES for (E)-1-bromo-3,3-dimethoxy-2-methylprop-1-ene is COC(OC)/C(C)=C/Br.
What is the InChIKey of (E)-1-bromo-3,3-dimethoxy-2-methylprop-1-ene?
The InChIKey is GAXWKKAHUHNUKT-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H11BrO2/c1-5(4-7)6(8-2)9-3/h4,6H,1-3H3/b5-4+.
What are the key properties of (E)-1-bromo-3,3-dimethoxy-2-methylprop-1-ene?
(E)-1-bromo-3,3-dimethoxy-2-methylprop-1-ene has a molecular weight of 195.06 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-bromo-3,3-dimethoxy-2-methylprop-1-ene is sourced from PubChem (CID 12700312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).