(2R,3S)-2-ethenyl-3-[(E)-non-1-en-3,5,7-triynyl]oxirane

C13H10O — CID 163102685

IUPAC(2R,3S)-2-ethenyl-3-[(E)-non-1-en-3,5,7-triynyl]oxirane
SMILESC=C[C@H]1O[C@H]1/C=C/C#CC#CC#CC
InChIInChI=1S/C13H10O/c1-3-5-6-7-8-9-10-11-13-12(4-2)14-13/h4,10-13H,2H2,1H3/b11-10+/t12-,13+/m1/s1
InChIKeyZJMXHGIVVFPAJY-NQYVGZPUSA-N
MW182.22 g/mol
LogP1.53
Rot. Bonds2

About (2R,3S)-2-ethenyl-3-[(E)-non-1-en-3,5,7-triynyl]oxirane

(2R,3S)-2-ethenyl-3-[(E)-non-1-en-3,5,7-triynyl]oxirane (PubChem CID 163102685) has the molecular formula C13H10O and a molecular weight of 182.22 g/mol. Its IUPAC name is (2R,3S)-2-ethenyl-3-[(E)-non-1-en-3,5,7-triynyl]oxirane.

Molecular Properties

Compound Name(2R,3S)-2-ethenyl-3-[(E)-non-1-en-3,5,7-triynyl]oxirane
PubChem CID163102685
Molecular FormulaC13H10O
Molecular Weight182.22 g/mol
Exact Mass182.07
IUPAC Name(2R,3S)-2-ethenyl-3-[(E)-non-1-en-3,5,7-triynyl]oxirane
SMILESC=C[C@H]1O[C@H]1/C=C/C#CC#CC#CC
InChIInChI=1S/C13H10O/c1-3-5-6-7-8-9-10-11-13-12(4-2)14-13/h4,10-13H,2H2,1H3/b11-10+/t12-,13+/m1/s1
InChIKeyZJMXHGIVVFPAJY-NQYVGZPUSA-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethenyl-3-[(E)-non-1-en-3,5,7-triynyl]oxirane
CID 73354150
Ponticaepoxide
CID 157010040
(2R)-2-[(E)-hept-1-en-3,5-diynyl]-2,3-dihydrofuran
CID 162854164
(2R)-2-[(E)-undec-1-en-3,5,7,9-tetraynyl]oxirane
CID 163000767
(2R)-2-[(1E,9E)-undeca-1,9-dien-3,5,7-triynyl]oxirane
CID 163031254
2-Ethyl-5,6-dihydro-2h-pyran
CID 12536731
1,2-Epoxy-3-tridecene-5,7,9,11-tetrayne
CID 129684617
2-[(E)-oct-1-en-3-ynyl]oxirane
CID 5324175
(E,4S)-4-prop-2-ynoxypent-2-ene
CID 10942413
2-(1-Propenyl)oxirane
CID 12210527
2H-Pyran, 3,6-dihydro-2-methyl-
CID 12292645
2,6-Dimethyl-3,6-dihydropyran
CID 20035294

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-ethenyl-3-[(E)-non-1-en-3,5,7-triynyl]oxirane?
The IUPAC name of (2R,3S)-2-ethenyl-3-[(E)-non-1-en-3,5,7-triynyl]oxirane (CID 163102685) is (2R,3S)-2-ethenyl-3-[(E)-non-1-en-3,5,7-triynyl]oxirane.
What is the SMILES notation for (2R,3S)-2-ethenyl-3-[(E)-non-1-en-3,5,7-triynyl]oxirane?
The canonical SMILES for (2R,3S)-2-ethenyl-3-[(E)-non-1-en-3,5,7-triynyl]oxirane is C=C[C@H]1O[C@H]1/C=C/C#CC#CC#CC.
What is the InChIKey of (2R,3S)-2-ethenyl-3-[(E)-non-1-en-3,5,7-triynyl]oxirane?
The InChIKey is ZJMXHGIVVFPAJY-NQYVGZPUSA-N. The full InChI is InChI=1S/C13H10O/c1-3-5-6-7-8-9-10-11-13-12(4-2)14-13/h4,10-13H,2H2,1H3/b11-10+/t12-,13+/m1/s1.
What are the key properties of (2R,3S)-2-ethenyl-3-[(E)-non-1-en-3,5,7-triynyl]oxirane?
(2R,3S)-2-ethenyl-3-[(E)-non-1-en-3,5,7-triynyl]oxirane 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-ethenyl-3-[(E)-non-1-en-3,5,7-triynyl]oxirane is sourced from PubChem (CID 163102685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).