4-[(E)-3-bromoprop-1-enyl]-2,2-dimethyl-1,3-dioxolane

C8H13BrO2 — CID 15387282

IUPAC4-[(E)-3-bromoprop-1-enyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OCC(/C=C/CBr)O1
InChIInChI=1S/C8H13BrO2/c1-8(2)10-6-7(11-8)4-3-5-9/h3-4,7H,5-6H2,1-2H3/b4-3+
InChIKeyNPJBOTRZBRXWCV-ONEGZZNKSA-N
MW221.09 g/mol
LogP2.09
Rot. Bonds2

About 4-[(E)-3-bromoprop-1-enyl]-2,2-dimethyl-1,3-dioxolane

4-[(E)-3-bromoprop-1-enyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 15387282) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is 4-[(E)-3-bromoprop-1-enyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-[(E)-3-bromoprop-1-enyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID15387282
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Name4-[(E)-3-bromoprop-1-enyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OCC(/C=C/CBr)O1
InChIInChI=1S/C8H13BrO2/c1-8(2)10-6-7(11-8)4-3-5-9/h3-4,7H,5-6H2,1-2H3/b4-3+
InChIKeyNPJBOTRZBRXWCV-ONEGZZNKSA-N
XLogP2.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 52.09
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 4-[(E)-3-bromoprop-1-enyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-[(E)-3-bromoprop-1-enyl]-2,2-dimethyl-1,3-dioxolane (CID 15387282) is 4-[(E)-3-bromoprop-1-enyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-[(E)-3-bromoprop-1-enyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-[(E)-3-bromoprop-1-enyl]-2,2-dimethyl-1,3-dioxolane is CC1(C)OCC(/C=C/CBr)O1.
What is the InChIKey of 4-[(E)-3-bromoprop-1-enyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is NPJBOTRZBRXWCV-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H13BrO2/c1-8(2)10-6-7(11-8)4-3-5-9/h3-4,7H,5-6H2,1-2H3/b4-3+.
What are the key properties of 4-[(E)-3-bromoprop-1-enyl]-2,2-dimethyl-1,3-dioxolane?
4-[(E)-3-bromoprop-1-enyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 221.09 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-bromoprop-1-enyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 15387282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).