(4R)-4-[(E,1R,2R)-5-bromo-2-(2-ethoxyethoxy)-1-(methoxymethoxy)pent-3-enyl]-2,2-dimethyl-1,3-dioxolane

C16H29BrO6 — CID 101058542

IUPAC(4R)-4-[(E,1R,2R)-5-bromo-2-(2-ethoxyethoxy)-1-(methoxymethoxy)pent-3-enyl]-2,2-dimethyl-1,3-dioxolane
SMILESCCOCCO[C@H](/C=C/CBr)[C@@H](OCOC)[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H29BrO6/c1-5-19-9-10-20-13(7-6-8-17)15(21-12-18-4)14-11-22-16(2,3)23-14/h6-7,13-15H,5,8-12H2,1-4H3/b7-6+/t13-,14-,15-/m1/s1
InChIKeyZEODJHJJPGBURL-ZQXYTJGRSA-N
MW397.31 g/mol
LogP2.50
Rot. Bonds12

About (4R)-4-[(E,1R,2R)-5-bromo-2-(2-ethoxyethoxy)-1-(methoxymethoxy)pent-3-enyl]-2,2-dimethyl-1,3-dioxolane

(4R)-4-[(E,1R,2R)-5-bromo-2-(2-ethoxyethoxy)-1-(methoxymethoxy)pent-3-enyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 101058542) has the molecular formula C16H29BrO6 and a molecular weight of 397.31 g/mol. Its IUPAC name is (4R)-4-[(E,1R,2R)-5-bromo-2-(2-ethoxyethoxy)-1-(methoxymethoxy)pent-3-enyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R)-4-[(E,1R,2R)-5-bromo-2-(2-ethoxyethoxy)-1-(methoxymethoxy)pent-3-enyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID101058542
Molecular FormulaC16H29BrO6
Molecular Weight397.31 g/mol
Exact Mass396.11
IUPAC Name(4R)-4-[(E,1R,2R)-5-bromo-2-(2-ethoxyethoxy)-1-(methoxymethoxy)pent-3-enyl]-2,2-dimethyl-1,3-dioxolane
SMILESCCOCCO[C@H](/C=C/CBr)[C@@H](OCOC)[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H29BrO6/c1-5-19-9-10-20-13(7-6-8-17)15(21-12-18-4)14-11-22-16(2,3)23-14/h6-7,13-15H,5,8-12H2,1-4H3/b7-6+/t13-,14-,15-/m1/s1
InChIKeyZEODJHJJPGBURL-ZQXYTJGRSA-N
XLogP2.50
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 (4R)-4-[(E,1R,2R)-5-bromo-2-(2-ethoxyethoxy)-1-(methoxymethoxy)pent-3-enyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4R)-4-[(E,1R,2R)-5-bromo-2-(2-ethoxyethoxy)-1-(methoxymethoxy)pent-3-enyl]-2,2-dimethyl-1,3-dioxolane (CID 101058542) is (4R)-4-[(E,1R,2R)-5-bromo-2-(2-ethoxyethoxy)-1-(methoxymethoxy)pent-3-enyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4R)-4-[(E,1R,2R)-5-bromo-2-(2-ethoxyethoxy)-1-(methoxymethoxy)pent-3-enyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4R)-4-[(E,1R,2R)-5-bromo-2-(2-ethoxyethoxy)-1-(methoxymethoxy)pent-3-enyl]-2,2-dimethyl-1,3-dioxolane is CCOCCO[C@H](/C=C/CBr)[C@@H](OCOC)[C@H]1COC(C)(C)O1.
What is the InChIKey of (4R)-4-[(E,1R,2R)-5-bromo-2-(2-ethoxyethoxy)-1-(methoxymethoxy)pent-3-enyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is ZEODJHJJPGBURL-ZQXYTJGRSA-N. The full InChI is InChI=1S/C16H29BrO6/c1-5-19-9-10-20-13(7-6-8-17)15(21-12-18-4)14-11-22-16(2,3)23-14/h6-7,13-15H,5,8-12H2,1-4H3/b7-6+/t13-,14-,15-/m1/s1.
What are the key properties of (4R)-4-[(E,1R,2R)-5-bromo-2-(2-ethoxyethoxy)-1-(methoxymethoxy)pent-3-enyl]-2,2-dimethyl-1,3-dioxolane?
(4R)-4-[(E,1R,2R)-5-bromo-2-(2-ethoxyethoxy)-1-(methoxymethoxy)pent-3-enyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 397.31 g/mol, XLogP of 2.50, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(E,1R,2R)-5-bromo-2-(2-ethoxyethoxy)-1-(methoxymethoxy)pent-3-enyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 101058542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).