(5S,6S)-8-bromo-5-ethynyl-6-(methoxymethoxy)oct-1-ene

C12H19BrO2 — CID 101427889

IUPAC(5S,6S)-8-bromo-5-ethynyl-6-(methoxymethoxy)oct-1-ene
SMILESC#C[C@H](CCC=C)[C@H](CCBr)OCOC
InChIInChI=1S/C12H19BrO2/c1-4-6-7-11(5-2)12(8-9-13)15-10-14-3/h2,4,11-12H,1,6-10H2,3H3/t11-,12+/m1/s1
InChIKeyBWCGWOALFOABDD-NEPJUHHUSA-N
MW275.19 g/mol
LogP2.98
Rot. Bonds9

About (5S,6S)-8-bromo-5-ethynyl-6-(methoxymethoxy)oct-1-ene

(5S,6S)-8-bromo-5-ethynyl-6-(methoxymethoxy)oct-1-ene (PubChem CID 101427889) has the molecular formula C12H19BrO2 and a molecular weight of 275.19 g/mol. Its IUPAC name is (5S,6S)-8-bromo-5-ethynyl-6-(methoxymethoxy)oct-1-ene.

Molecular Properties

Compound Name(5S,6S)-8-bromo-5-ethynyl-6-(methoxymethoxy)oct-1-ene
PubChem CID101427889
Molecular FormulaC12H19BrO2
Molecular Weight275.19 g/mol
Exact Mass274.06
IUPAC Name(5S,6S)-8-bromo-5-ethynyl-6-(methoxymethoxy)oct-1-ene
SMILESC#C[C@H](CCC=C)[C@H](CCBr)OCOC
InChIInChI=1S/C12H19BrO2/c1-4-6-7-11(5-2)12(8-9-13)15-10-14-3/h2,4,11-12H,1,6-10H2,3H3/t11-,12+/m1/s1
InChIKeyBWCGWOALFOABDD-NEPJUHHUSA-N
XLogP2.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-8-bromo-5-ethynyl-6-(methoxymethoxy)oct-1-ene?
The IUPAC name of (5S,6S)-8-bromo-5-ethynyl-6-(methoxymethoxy)oct-1-ene (CID 101427889) is (5S,6S)-8-bromo-5-ethynyl-6-(methoxymethoxy)oct-1-ene.
What is the SMILES notation for (5S,6S)-8-bromo-5-ethynyl-6-(methoxymethoxy)oct-1-ene?
The canonical SMILES for (5S,6S)-8-bromo-5-ethynyl-6-(methoxymethoxy)oct-1-ene is C#C[C@H](CCC=C)[C@H](CCBr)OCOC.
What is the InChIKey of (5S,6S)-8-bromo-5-ethynyl-6-(methoxymethoxy)oct-1-ene?
The InChIKey is BWCGWOALFOABDD-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H19BrO2/c1-4-6-7-11(5-2)12(8-9-13)15-10-14-3/h2,4,11-12H,1,6-10H2,3H3/t11-,12+/m1/s1.
What are the key properties of (5S,6S)-8-bromo-5-ethynyl-6-(methoxymethoxy)oct-1-ene?
(5S,6S)-8-bromo-5-ethynyl-6-(methoxymethoxy)oct-1-ene has a molecular weight of 275.19 g/mol, XLogP of 2.98, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-8-bromo-5-ethynyl-6-(methoxymethoxy)oct-1-ene is sourced from PubChem (CID 101427889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).