(2R,3R)-2-hept-6-enyl-3-penta-2,4-diynyloxirane

C14H18O — CID 162875475

IUPAC(2R,3R)-2-hept-6-enyl-3-penta-2,4-diynyloxirane
SMILESC#CC#CC[C@H]1O[C@@H]1CCCCCC=C
InChIInChI=1S/C14H18O/c1-3-5-7-8-10-12-14-13(15-14)11-9-6-4-2/h2-3,13-14H,1,5,7-8,10-12H2/t13-,14-/m1/s1
InChIKeyTVKDYKYMRUCXKP-ZIAGYGMSSA-N
MW202.30 g/mol
LogP2.92
Rot. Bonds7

About (2R,3R)-2-hept-6-enyl-3-penta-2,4-diynyloxirane

(2R,3R)-2-hept-6-enyl-3-penta-2,4-diynyloxirane (PubChem CID 162875475) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is (2R,3R)-2-hept-6-enyl-3-penta-2,4-diynyloxirane.

Molecular Properties

Compound Name(2R,3R)-2-hept-6-enyl-3-penta-2,4-diynyloxirane
PubChem CID162875475
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name(2R,3R)-2-hept-6-enyl-3-penta-2,4-diynyloxirane
SMILESC#CC#CC[C@H]1O[C@@H]1CCCCCC=C
InChIInChI=1S/C14H18O/c1-3-5-7-8-10-12-14-13(15-14)11-9-6-4-2/h2-3,13-14H,1,5,7-8,10-12H2/t13-,14-/m1/s1
InChIKeyTVKDYKYMRUCXKP-ZIAGYGMSSA-N
XLogP2.92
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-hept-6-enyl-3-penta-2,4-diynyloxirane?
The IUPAC name of (2R,3R)-2-hept-6-enyl-3-penta-2,4-diynyloxirane (CID 162875475) is (2R,3R)-2-hept-6-enyl-3-penta-2,4-diynyloxirane.
What is the SMILES notation for (2R,3R)-2-hept-6-enyl-3-penta-2,4-diynyloxirane?
The canonical SMILES for (2R,3R)-2-hept-6-enyl-3-penta-2,4-diynyloxirane is C#CC#CC[C@H]1O[C@@H]1CCCCCC=C.
What is the InChIKey of (2R,3R)-2-hept-6-enyl-3-penta-2,4-diynyloxirane?
The InChIKey is TVKDYKYMRUCXKP-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H18O/c1-3-5-7-8-10-12-14-13(15-14)11-9-6-4-2/h2-3,13-14H,1,5,7-8,10-12H2/t13-,14-/m1/s1.
What are the key properties of (2R,3R)-2-hept-6-enyl-3-penta-2,4-diynyloxirane?
(2R,3R)-2-hept-6-enyl-3-penta-2,4-diynyloxirane has a molecular weight of 202.30 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-hept-6-enyl-3-penta-2,4-diynyloxirane is sourced from PubChem (CID 162875475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).