(2R,3S)-2-buta-1,3-dienyl-3-hepta-1,3,5-triynyloxirane

C13H10O — CID 162849346

IUPAC(2R,3S)-2-buta-1,3-dienyl-3-hepta-1,3,5-triynyloxirane
SMILESC=CC=C[C@H]1O[C@H]1C#CC#CC#CC
InChIInChI=1S/C13H10O/c1-3-5-7-8-9-11-13-12(14-13)10-6-4-2/h4,6,10,12-13H,2H2,1H3/t12-,13+/m1/s1
InChIKeyUUGAHEAZAKEJPV-OLZOCXBDSA-N
MW182.22 g/mol
LogP1.53
Rot. Bonds2

About (2R,3S)-2-buta-1,3-dienyl-3-hepta-1,3,5-triynyloxirane

(2R,3S)-2-buta-1,3-dienyl-3-hepta-1,3,5-triynyloxirane (PubChem CID 162849346) has the molecular formula C13H10O and a molecular weight of 182.22 g/mol. Its IUPAC name is (2R,3S)-2-buta-1,3-dienyl-3-hepta-1,3,5-triynyloxirane.

Molecular Properties

Compound Name(2R,3S)-2-buta-1,3-dienyl-3-hepta-1,3,5-triynyloxirane
PubChem CID162849346
Molecular FormulaC13H10O
Molecular Weight182.22 g/mol
Exact Mass182.07
IUPAC Name(2R,3S)-2-buta-1,3-dienyl-3-hepta-1,3,5-triynyloxirane
SMILESC=CC=C[C@H]1O[C@H]1C#CC#CC#CC
InChIInChI=1S/C13H10O/c1-3-5-7-8-9-11-13-12(14-13)10-6-4-2/h4,6,10,12-13H,2H2,1H3/t12-,13+/m1/s1
InChIKeyUUGAHEAZAKEJPV-OLZOCXBDSA-N
XLogP1.53
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', '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-buta-1,3-dienyl-3-hepta-1,3,5-triynyloxirane?
The IUPAC name of (2R,3S)-2-buta-1,3-dienyl-3-hepta-1,3,5-triynyloxirane (CID 162849346) is (2R,3S)-2-buta-1,3-dienyl-3-hepta-1,3,5-triynyloxirane.
What is the SMILES notation for (2R,3S)-2-buta-1,3-dienyl-3-hepta-1,3,5-triynyloxirane?
The canonical SMILES for (2R,3S)-2-buta-1,3-dienyl-3-hepta-1,3,5-triynyloxirane is C=CC=C[C@H]1O[C@H]1C#CC#CC#CC.
What is the InChIKey of (2R,3S)-2-buta-1,3-dienyl-3-hepta-1,3,5-triynyloxirane?
The InChIKey is UUGAHEAZAKEJPV-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H10O/c1-3-5-7-8-9-11-13-12(14-13)10-6-4-2/h4,6,10,12-13H,2H2,1H3/t12-,13+/m1/s1.
What are the key properties of (2R,3S)-2-buta-1,3-dienyl-3-hepta-1,3,5-triynyloxirane?
(2R,3S)-2-buta-1,3-dienyl-3-hepta-1,3,5-triynyloxirane has a molecular weight of 182.22 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-buta-1,3-dienyl-3-hepta-1,3,5-triynyloxirane is sourced from PubChem (CID 162849346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).