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

C8H13BrO2 — CID 72828688

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

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

4-(3-bromoprop-1-enyl)-2,2-dimethyl-1,3-dioxolane (PubChem CID 72828688) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is 4-(3-bromoprop-1-enyl)-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-(3-bromoprop-1-enyl)-2,2-dimethyl-1,3-dioxolane
PubChem CID72828688
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Name4-(3-bromoprop-1-enyl)-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OCC(C=CCBr)O1
InChIInChI=1S/C8H13BrO2/c1-8(2)10-6-7(11-8)4-3-5-9/h3-4,7H,5-6H2,1-2H3
InChIKeyNPJBOTRZBRXWCV-UHFFFAOYSA-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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Related Compounds

(4S)-4-[(1E,3E)-5-bromopenta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane
CID 11242062
(4R)-4-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxolane
CID 11310734
(4S)-2,2-dimethyl-4-[(E)-pent-1-enyl]-1,3-dioxolane
CID 21178132
[(E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enyl]-trimethylsilane
CID 11275935
(4S)-2,2-dimethyl-4-[(1Z)-octa-1,7-dienyl]-1,3-dioxolane
CID 10536443
3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enal
CID 72833007
[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] ethyl carbonate
CID 102039785
1-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-1-en-3-one
CID 71339409
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-one
CID 71352243
(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebut-3-en-1-ol
CID 131235695
(E)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
CID 12861744
6-(2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-enyl acetate
CID 71174193

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromoprop-1-enyl)-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-(3-bromoprop-1-enyl)-2,2-dimethyl-1,3-dioxolane (CID 72828688) is 4-(3-bromoprop-1-enyl)-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-(3-bromoprop-1-enyl)-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-(3-bromoprop-1-enyl)-2,2-dimethyl-1,3-dioxolane is CC1(C)OCC(C=CCBr)O1.
What is the InChIKey of 4-(3-bromoprop-1-enyl)-2,2-dimethyl-1,3-dioxolane?
The InChIKey is NPJBOTRZBRXWCV-UHFFFAOYSA-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.
What are the key properties of 4-(3-bromoprop-1-enyl)-2,2-dimethyl-1,3-dioxolane?
4-(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-(3-bromoprop-1-enyl)-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 72828688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).