(2R,3S)-2-(3-bromoprop-2-ynyl)-3-heptyloxirane

C12H19BrO — CID 11108037

IUPAC(2R,3S)-2-(3-bromoprop-2-ynyl)-3-heptyloxirane
SMILESCCCCCCC[C@@H]1O[C@@H]1CC#CBr
InChIInChI=1S/C12H19BrO/c1-2-3-4-5-6-8-11-12(14-11)9-7-10-13/h11-12H,2-6,8-9H2,1H3/t11-,12+/m0/s1
InChIKeyJFLMGVAYQFITFU-NWDGAFQWSA-N
MW259.19 g/mol
LogP3.86
Rot. Bonds7

About (2R,3S)-2-(3-bromoprop-2-ynyl)-3-heptyloxirane

(2R,3S)-2-(3-bromoprop-2-ynyl)-3-heptyloxirane (PubChem CID 11108037) has the molecular formula C12H19BrO and a molecular weight of 259.19 g/mol. Its IUPAC name is (2R,3S)-2-(3-bromoprop-2-ynyl)-3-heptyloxirane.

Molecular Properties

Compound Name(2R,3S)-2-(3-bromoprop-2-ynyl)-3-heptyloxirane
PubChem CID11108037
Molecular FormulaC12H19BrO
Molecular Weight259.19 g/mol
Exact Mass258.06
IUPAC Name(2R,3S)-2-(3-bromoprop-2-ynyl)-3-heptyloxirane
SMILESCCCCCCC[C@@H]1O[C@@H]1CC#CBr
InChIInChI=1S/C12H19BrO/c1-2-3-4-5-6-8-11-12(14-11)9-7-10-13/h11-12H,2-6,8-9H2,1H3/t11-,12+/m0/s1
InChIKeyJFLMGVAYQFITFU-NWDGAFQWSA-N
XLogP3.86
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(3-bromoprop-2-ynyl)-3-heptyloxirane?
The IUPAC name of (2R,3S)-2-(3-bromoprop-2-ynyl)-3-heptyloxirane (CID 11108037) is (2R,3S)-2-(3-bromoprop-2-ynyl)-3-heptyloxirane.
What is the SMILES notation for (2R,3S)-2-(3-bromoprop-2-ynyl)-3-heptyloxirane?
The canonical SMILES for (2R,3S)-2-(3-bromoprop-2-ynyl)-3-heptyloxirane is CCCCCCC[C@@H]1O[C@@H]1CC#CBr.
What is the InChIKey of (2R,3S)-2-(3-bromoprop-2-ynyl)-3-heptyloxirane?
The InChIKey is JFLMGVAYQFITFU-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H19BrO/c1-2-3-4-5-6-8-11-12(14-11)9-7-10-13/h11-12H,2-6,8-9H2,1H3/t11-,12+/m0/s1.
What are the key properties of (2R,3S)-2-(3-bromoprop-2-ynyl)-3-heptyloxirane?
(2R,3S)-2-(3-bromoprop-2-ynyl)-3-heptyloxirane has a molecular weight of 259.19 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(3-bromoprop-2-ynyl)-3-heptyloxirane is sourced from PubChem (CID 11108037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).