[(2S,3R)-3-[(E)-non-1-en-3,5,7-triynyl]oxan-2-yl] acetate

C16H16O3 — CID 162998416

IUPAC[(2S,3R)-3-[(E)-non-1-en-3,5,7-triynyl]oxan-2-yl] acetate
SMILESCC#CC#CC#C/C=C/[C@H]1CCCO[C@H]1OC(C)=O
InChIInChI=1S/C16H16O3/c1-3-4-5-6-7-8-9-11-15-12-10-13-18-16(15)19-14(2)17/h9,11,15-16H,10,12-13H2,1-2H3/b11-9+/t15-,16-/m0/s1
InChIKeyNURYUQXBYDVVSK-HLZWWYGYSA-N
MW256.30 g/mol
LogP1.89
Rot. Bonds2

About [(2S,3R)-3-[(E)-non-1-en-3,5,7-triynyl]oxan-2-yl] acetate

[(2S,3R)-3-[(E)-non-1-en-3,5,7-triynyl]oxan-2-yl] acetate (PubChem CID 162998416) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is [(2S,3R)-3-[(E)-non-1-en-3,5,7-triynyl]oxan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3R)-3-[(E)-non-1-en-3,5,7-triynyl]oxan-2-yl] acetate
PubChem CID162998416
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name[(2S,3R)-3-[(E)-non-1-en-3,5,7-triynyl]oxan-2-yl] acetate
SMILESCC#CC#CC#C/C=C/[C@H]1CCCO[C@H]1OC(C)=O
InChIInChI=1S/C16H16O3/c1-3-4-5-6-7-8-9-11-15-12-10-13-18-16(15)19-14(2)17/h9,11,15-16H,10,12-13H2,1-2H3/b11-9+/t15-,16-/m0/s1
InChIKeyNURYUQXBYDVVSK-HLZWWYGYSA-N
XLogP1.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[(E)-non-1-en-3,5,7-triynyl]oxan-2-yl] acetate?
The IUPAC name of [(2S,3R)-3-[(E)-non-1-en-3,5,7-triynyl]oxan-2-yl] acetate (CID 162998416) is [(2S,3R)-3-[(E)-non-1-en-3,5,7-triynyl]oxan-2-yl] acetate.
What is the SMILES notation for [(2S,3R)-3-[(E)-non-1-en-3,5,7-triynyl]oxan-2-yl] acetate?
The canonical SMILES for [(2S,3R)-3-[(E)-non-1-en-3,5,7-triynyl]oxan-2-yl] acetate is CC#CC#CC#C/C=C/[C@H]1CCCO[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R)-3-[(E)-non-1-en-3,5,7-triynyl]oxan-2-yl] acetate?
The InChIKey is NURYUQXBYDVVSK-HLZWWYGYSA-N. The full InChI is InChI=1S/C16H16O3/c1-3-4-5-6-7-8-9-11-15-12-10-13-18-16(15)19-14(2)17/h9,11,15-16H,10,12-13H2,1-2H3/b11-9+/t15-,16-/m0/s1.
What are the key properties of [(2S,3R)-3-[(E)-non-1-en-3,5,7-triynyl]oxan-2-yl] acetate?
[(2S,3R)-3-[(E)-non-1-en-3,5,7-triynyl]oxan-2-yl] acetate has a molecular weight of 256.30 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[(E)-non-1-en-3,5,7-triynyl]oxan-2-yl] acetate is sourced from PubChem (CID 162998416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).