(2R)-2-[(1E,9E)-undeca-1,9-dien-3,5,7-triynyl]oxirane

C13H10O — CID 163031254

IUPAC(2R)-2-[(1E,9E)-undeca-1,9-dien-3,5,7-triynyl]oxirane
SMILESC/C=C/C#CC#CC#C/C=C/[C@@H]1CO1
InChIInChI=1S/C13H10O/c1-2-3-4-5-6-7-8-9-10-11-13-12-14-13/h2-3,10-11,13H,12H2,1H3/b3-2+,11-10+/t13-/m1/s1
InChIKeyPOQSPBWTSFABAV-DXFRQSKKSA-N
MW182.22 g/mol
LogP1.53
Rot. Bonds1

About (2R)-2-[(1E,9E)-undeca-1,9-dien-3,5,7-triynyl]oxirane

(2R)-2-[(1E,9E)-undeca-1,9-dien-3,5,7-triynyl]oxirane (PubChem CID 163031254) has the molecular formula C13H10O and a molecular weight of 182.22 g/mol. Its IUPAC name is (2R)-2-[(1E,9E)-undeca-1,9-dien-3,5,7-triynyl]oxirane.

Molecular Properties

Compound Name(2R)-2-[(1E,9E)-undeca-1,9-dien-3,5,7-triynyl]oxirane
PubChem CID163031254
Molecular FormulaC13H10O
Molecular Weight182.22 g/mol
Exact Mass182.07
IUPAC Name(2R)-2-[(1E,9E)-undeca-1,9-dien-3,5,7-triynyl]oxirane
SMILESC/C=C/C#CC#CC#C/C=C/[C@@H]1CO1
InChIInChI=1S/C13H10O/c1-2-3-4-5-6-7-8-9-10-11-13-12-14-13/h2-3,10-11,13H,12H2,1H3/b3-2+,11-10+/t13-/m1/s1
InChIKeyPOQSPBWTSFABAV-DXFRQSKKSA-N
XLogP1.53
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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': '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)-2-[(1E,9E)-undeca-1,9-dien-3,5,7-triynyl]oxirane?
The IUPAC name of (2R)-2-[(1E,9E)-undeca-1,9-dien-3,5,7-triynyl]oxirane (CID 163031254) is (2R)-2-[(1E,9E)-undeca-1,9-dien-3,5,7-triynyl]oxirane.
What is the SMILES notation for (2R)-2-[(1E,9E)-undeca-1,9-dien-3,5,7-triynyl]oxirane?
The canonical SMILES for (2R)-2-[(1E,9E)-undeca-1,9-dien-3,5,7-triynyl]oxirane is C/C=C/C#CC#CC#C/C=C/[C@@H]1CO1.
What is the InChIKey of (2R)-2-[(1E,9E)-undeca-1,9-dien-3,5,7-triynyl]oxirane?
The InChIKey is POQSPBWTSFABAV-DXFRQSKKSA-N. The full InChI is InChI=1S/C13H10O/c1-2-3-4-5-6-7-8-9-10-11-13-12-14-13/h2-3,10-11,13H,12H2,1H3/b3-2+,11-10+/t13-/m1/s1.
What are the key properties of (2R)-2-[(1E,9E)-undeca-1,9-dien-3,5,7-triynyl]oxirane?
(2R)-2-[(1E,9E)-undeca-1,9-dien-3,5,7-triynyl]oxirane has a molecular weight of 182.22 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1E,9E)-undeca-1,9-dien-3,5,7-triynyl]oxirane is sourced from PubChem (CID 163031254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).