[2-(2-acetyloxy-3-bromooct-5-enyl)-5-propa-1,2-dienoxyoxolan-3-yl] acetate

C19H27BrO6 — CID 163006775

IUPAC[2-(2-acetyloxy-3-bromooct-5-enyl)-5-propa-1,2-dienoxyoxolan-3-yl] acetate
SMILESC=C=COC1CC(OC(C)=O)C(CC(OC(C)=O)C(Br)CC=CCC)O1
InChIInChI=1S/C19H27BrO6/c1-5-7-8-9-15(20)16(24-13(3)21)11-17-18(25-14(4)22)12-19(26-17)23-10-6-2/h7-8,10,15-19H,2,5,9,11-12H2,1,3-4H3
InChIKeyIMRACKARKRJJBV-UHFFFAOYSA-N
MW431.32 g/mol
LogP3.79
Rot. Bonds10

About [2-(2-acetyloxy-3-bromooct-5-enyl)-5-propa-1,2-dienoxyoxolan-3-yl] acetate

[2-(2-acetyloxy-3-bromooct-5-enyl)-5-propa-1,2-dienoxyoxolan-3-yl] acetate (PubChem CID 163006775) has the molecular formula C19H27BrO6 and a molecular weight of 431.32 g/mol. Its IUPAC name is [2-(2-acetyloxy-3-bromooct-5-enyl)-5-propa-1,2-dienoxyoxolan-3-yl] acetate.

Molecular Properties

Compound Name[2-(2-acetyloxy-3-bromooct-5-enyl)-5-propa-1,2-dienoxyoxolan-3-yl] acetate
PubChem CID163006775
Molecular FormulaC19H27BrO6
Molecular Weight431.32 g/mol
Exact Mass430.10
IUPAC Name[2-(2-acetyloxy-3-bromooct-5-enyl)-5-propa-1,2-dienoxyoxolan-3-yl] acetate
SMILESC=C=COC1CC(OC(C)=O)C(CC(OC(C)=O)C(Br)CC=CCC)O1
InChIInChI=1S/C19H27BrO6/c1-5-7-8-9-15(20)16(24-13(3)21)11-17-18(25-14(4)22)12-19(26-17)23-10-6-2/h7-8,10,15-19H,2,5,9,11-12H2,1,3-4H3
InChIKeyIMRACKARKRJJBV-UHFFFAOYSA-N
XLogP3.79
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 [2-(2-acetyloxy-3-bromooct-5-enyl)-5-propa-1,2-dienoxyoxolan-3-yl] acetate?
The IUPAC name of [2-(2-acetyloxy-3-bromooct-5-enyl)-5-propa-1,2-dienoxyoxolan-3-yl] acetate (CID 163006775) is [2-(2-acetyloxy-3-bromooct-5-enyl)-5-propa-1,2-dienoxyoxolan-3-yl] acetate.
What is the SMILES notation for [2-(2-acetyloxy-3-bromooct-5-enyl)-5-propa-1,2-dienoxyoxolan-3-yl] acetate?
The canonical SMILES for [2-(2-acetyloxy-3-bromooct-5-enyl)-5-propa-1,2-dienoxyoxolan-3-yl] acetate is C=C=COC1CC(OC(C)=O)C(CC(OC(C)=O)C(Br)CC=CCC)O1.
What is the InChIKey of [2-(2-acetyloxy-3-bromooct-5-enyl)-5-propa-1,2-dienoxyoxolan-3-yl] acetate?
The InChIKey is IMRACKARKRJJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrO6/c1-5-7-8-9-15(20)16(24-13(3)21)11-17-18(25-14(4)22)12-19(26-17)23-10-6-2/h7-8,10,15-19H,2,5,9,11-12H2,1,3-4H3.
What are the key properties of [2-(2-acetyloxy-3-bromooct-5-enyl)-5-propa-1,2-dienoxyoxolan-3-yl] acetate?
[2-(2-acetyloxy-3-bromooct-5-enyl)-5-propa-1,2-dienoxyoxolan-3-yl] acetate has a molecular weight of 431.32 g/mol, XLogP of 3.79, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetyloxy-3-bromooct-5-enyl)-5-propa-1,2-dienoxyoxolan-3-yl] acetate is sourced from PubChem (CID 163006775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).