[(5S)-9-phenylnon-1-en-6-yn-5-yl] acetate

C17H20O2 — CID 44552479

IUPAC[(5S)-9-phenylnon-1-en-6-yn-5-yl] acetate
SMILESC=CCC[C@@H](C#CCCc1ccccc1)OC(C)=O
InChIInChI=1S/C17H20O2/c1-3-4-13-17(19-15(2)18)14-9-8-12-16-10-6-5-7-11-16/h3,5-7,10-11,17H,1,4,8,12-13H2,2H3/t17-/m0/s1
InChIKeyZXYJDZQBPNPQDL-KRWDZBQOSA-N
MW256.35 g/mol
LogP3.52
Rot. Bonds6

About [(5S)-9-phenylnon-1-en-6-yn-5-yl] acetate

[(5S)-9-phenylnon-1-en-6-yn-5-yl] acetate (PubChem CID 44552479) has the molecular formula C17H20O2 and a molecular weight of 256.35 g/mol. Its IUPAC name is [(5S)-9-phenylnon-1-en-6-yn-5-yl] acetate.

Molecular Properties

Compound Name[(5S)-9-phenylnon-1-en-6-yn-5-yl] acetate
PubChem CID44552479
Molecular FormulaC17H20O2
Molecular Weight256.35 g/mol
Exact Mass256.15
IUPAC Name[(5S)-9-phenylnon-1-en-6-yn-5-yl] acetate
SMILESC=CCC[C@@H](C#CCCc1ccccc1)OC(C)=O
InChIInChI=1S/C17H20O2/c1-3-4-13-17(19-15(2)18)14-9-8-12-16-10-6-5-7-11-16/h3,5-7,10-11,17H,1,4,8,12-13H2,2H3/t17-/m0/s1
InChIKeyZXYJDZQBPNPQDL-KRWDZBQOSA-N
XLogP3.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-hydroxyethoxy)-6-phenylhex-3-yn-2-yl] acetate
CID 162404749
(5R)-11-phenylundec-1-en-6,8-diyn-5-ol
CID 54672664
5-phenylpent-1-yn-3-yl acetate
CID 10035749
methyl (4S)-4-[(2R)-2-acetyloxy-2-phenylacetyl]oxyoct-7-en-2-ynoate
CID 44551188
1-phenylhex-5-en-1-yn-3-yl acetate
CID 102073448
[(4R)-1-phenylmethoxynon-2-yn-4-yl] acetate
CID 22800251
(1-acetyloxy-4-phenylbutyl) acetate
CID 15889700
[(5S,6S,7S,8R)-6,7,8-tris(phenylmethoxy)deca-1,9-dien-5-yl] acetate
CID 15498900
(2-methyl-11-phenylundec-1-en-4,10-diyn-6-yl) acetate
CID 166437076
(4-oxo-1-phenylhexan-3-yl) acetate
CID 71337403
acetyl 2-methyl-4-phenylbutanoate
CID 174376937
benzyl 2-methylhex-5-enoate
CID 14713099

Frequently Asked Questions

What is the IUPAC name of [(5S)-9-phenylnon-1-en-6-yn-5-yl] acetate?
The IUPAC name of [(5S)-9-phenylnon-1-en-6-yn-5-yl] acetate (CID 44552479) is [(5S)-9-phenylnon-1-en-6-yn-5-yl] acetate.
What is the SMILES notation for [(5S)-9-phenylnon-1-en-6-yn-5-yl] acetate?
The canonical SMILES for [(5S)-9-phenylnon-1-en-6-yn-5-yl] acetate is C=CCC[C@@H](C#CCCc1ccccc1)OC(C)=O.
What is the InChIKey of [(5S)-9-phenylnon-1-en-6-yn-5-yl] acetate?
The InChIKey is ZXYJDZQBPNPQDL-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H20O2/c1-3-4-13-17(19-15(2)18)14-9-8-12-16-10-6-5-7-11-16/h3,5-7,10-11,17H,1,4,8,12-13H2,2H3/t17-/m0/s1.
What are the key properties of [(5S)-9-phenylnon-1-en-6-yn-5-yl] acetate?
[(5S)-9-phenylnon-1-en-6-yn-5-yl] acetate has a molecular weight of 256.35 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-9-phenylnon-1-en-6-yn-5-yl] acetate is sourced from PubChem (CID 44552479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).