2,6-dimethylnon-1-en-3-yn-5-yl 2-phenylsulfanylacetate

C19H24O2S — CID 531227

IUPAC2,6-dimethylnon-1-en-3-yn-5-yl 2-phenylsulfanylacetate
SMILESC=C(C)C#CC(OC(=O)CSc1ccccc1)C(C)CCC
InChIInChI=1S/C19H24O2S/c1-5-9-16(4)18(13-12-15(2)3)21-19(20)14-22-17-10-7-6-8-11-17/h6-8,10-11,16,18H,2,5,9,14H2,1,3-4H3
InChIKeyAQPWGSQNSKAZGU-UHFFFAOYSA-N
MW316.47 g/mol
LogP4.71
Rot. Bonds7

About 2,6-dimethylnon-1-en-3-yn-5-yl 2-phenylsulfanylacetate

2,6-dimethylnon-1-en-3-yn-5-yl 2-phenylsulfanylacetate (PubChem CID 531227) has the molecular formula C19H24O2S and a molecular weight of 316.47 g/mol. Its IUPAC name is 2,6-dimethylnon-1-en-3-yn-5-yl 2-phenylsulfanylacetate.

Molecular Properties

Compound Name2,6-dimethylnon-1-en-3-yn-5-yl 2-phenylsulfanylacetate
PubChem CID531227
Molecular FormulaC19H24O2S
Molecular Weight316.47 g/mol
Exact Mass316.15
IUPAC Name2,6-dimethylnon-1-en-3-yn-5-yl 2-phenylsulfanylacetate
SMILESC=C(C)C#CC(OC(=O)CSc1ccccc1)C(C)CCC
InChIInChI=1S/C19H24O2S/c1-5-9-16(4)18(13-12-15(2)3)21-19(20)14-22-17-10-7-6-8-11-17/h6-8,10-11,16,18H,2,5,9,14H2,1,3-4H3
InChIKeyAQPWGSQNSKAZGU-UHFFFAOYSA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 54.71
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 2,6-dimethylnon-1-en-3-yn-5-yl 2-phenylsulfanylacetate?
The IUPAC name of 2,6-dimethylnon-1-en-3-yn-5-yl 2-phenylsulfanylacetate (CID 531227) is 2,6-dimethylnon-1-en-3-yn-5-yl 2-phenylsulfanylacetate.
What is the SMILES notation for 2,6-dimethylnon-1-en-3-yn-5-yl 2-phenylsulfanylacetate?
The canonical SMILES for 2,6-dimethylnon-1-en-3-yn-5-yl 2-phenylsulfanylacetate is C=C(C)C#CC(OC(=O)CSc1ccccc1)C(C)CCC.
What is the InChIKey of 2,6-dimethylnon-1-en-3-yn-5-yl 2-phenylsulfanylacetate?
The InChIKey is AQPWGSQNSKAZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2S/c1-5-9-16(4)18(13-12-15(2)3)21-19(20)14-22-17-10-7-6-8-11-17/h6-8,10-11,16,18H,2,5,9,14H2,1,3-4H3.
What are the key properties of 2,6-dimethylnon-1-en-3-yn-5-yl 2-phenylsulfanylacetate?
2,6-dimethylnon-1-en-3-yn-5-yl 2-phenylsulfanylacetate has a molecular weight of 316.47 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylnon-1-en-3-yn-5-yl 2-phenylsulfanylacetate is sourced from PubChem (CID 531227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).