(4R,5R)-4-[(E)-4-bromobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxolane

C10H17BrO2 — CID 10933890

IUPAC(4R,5R)-4-[(E)-4-bromobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxolane
SMILESC/C(=C\CBr)[C@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C10H17BrO2/c1-7(5-6-11)9-8(2)12-10(3,4)13-9/h5,8-9H,6H2,1-4H3/b7-5+/t8-,9-/m1/s1
InChIKeyLWAOQNLHCJIHSG-LKJMDQPVSA-N
MW249.15 g/mol
LogP2.87
Rot. Bonds2

About (4R,5R)-4-[(E)-4-bromobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxolane

(4R,5R)-4-[(E)-4-bromobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxolane (PubChem CID 10933890) has the molecular formula C10H17BrO2 and a molecular weight of 249.15 g/mol. Its IUPAC name is (4R,5R)-4-[(E)-4-bromobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5R)-4-[(E)-4-bromobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxolane
PubChem CID10933890
Molecular FormulaC10H17BrO2
Molecular Weight249.15 g/mol
Exact Mass248.04
IUPAC Name(4R,5R)-4-[(E)-4-bromobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxolane
SMILESC/C(=C\CBr)[C@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C10H17BrO2/c1-7(5-6-11)9-8(2)12-10(3,4)13-9/h5,8-9H,6H2,1-4H3/b7-5+/t8-,9-/m1/s1
InChIKeyLWAOQNLHCJIHSG-LKJMDQPVSA-N
XLogP2.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 52.87
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'}

Analyze (4R,5R)-4-[(E)-4-bromobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxolane with MolForge

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Related Compounds

Geranial propylene glycol acetal
CID 5338463
1,3-Dioxolane, 2-(2,6-dimethyl-1,5-heptadienyl)-4-methyl-
CID 61519
1,3-Dioxolane, 2-(2,6-dimethyl-1,5-heptadien-1-yl)-4,5-dimethyl-
CID 5980986
(S,E)-4-(3-bromoprop-1-en-1-yl)-2,2-dimethyl-1,3-dioxolane
CID 22831650
2-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-4,5-dimethyl-1,3-dioxolane
CID 5356479
Neral propylene glycol acetal
CID 71587623
4-[(E)-3-bromoprop-1-enyl]-2,2-dimethyl-1,3-dioxolane
CID 15387282
(4S)-4-[(1Z)-3-(bromomethyl)buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolane
CID 15922948
(2S,3R)-3-[(E)-3-bromoprop-1-enyl]-2-methyl-1,4-dioxaspiro[4.5]decane
CID 132967392
(2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-6-prop-2-enyl-3,6-dihydro-2H-pyran
CID 134967156
2-(2,6-Dimethylhepta-1,5-dien-1-yl)-4,5-dimethyl-1,3-dioxolane
CID 97918
(4R,5R)-4-[(2E,5R,6E)-8-bromo-7-iodo-5-methylocta-2,6-dien-2-yl]-2,2,5-trimethyl-1,3-dioxolane
CID 10972278

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[(E)-4-bromobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxolane?
The IUPAC name of (4R,5R)-4-[(E)-4-bromobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxolane (CID 10933890) is (4R,5R)-4-[(E)-4-bromobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxolane.
What is the SMILES notation for (4R,5R)-4-[(E)-4-bromobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxolane?
The canonical SMILES for (4R,5R)-4-[(E)-4-bromobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxolane is C/C(=C\CBr)[C@H]1OC(C)(C)O[C@@H]1C.
What is the InChIKey of (4R,5R)-4-[(E)-4-bromobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxolane?
The InChIKey is LWAOQNLHCJIHSG-LKJMDQPVSA-N. The full InChI is InChI=1S/C10H17BrO2/c1-7(5-6-11)9-8(2)12-10(3,4)13-9/h5,8-9H,6H2,1-4H3/b7-5+/t8-,9-/m1/s1.
What are the key properties of (4R,5R)-4-[(E)-4-bromobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxolane?
(4R,5R)-4-[(E)-4-bromobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxolane has a molecular weight of 249.15 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[(E)-4-bromobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxolane is sourced from PubChem (CID 10933890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).