[2-acetyloxy-2-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethyl] acetate

C17H16O4S — CID 44583856

IUPAC[2-acetyloxy-2-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethyl] acetate
SMILESC/C=C/C#CC#Cc1ccc(C(COC(C)=O)OC(C)=O)s1
InChIInChI=1S/C17H16O4S/c1-4-5-6-7-8-9-15-10-11-17(22-15)16(21-14(3)19)12-20-13(2)18/h4-5,10-11,16H,12H2,1-3H3/b5-4+
InChIKeySZRQIJOTIIDHCG-SNAWJCMRSA-N
MW316.38 g/mol
LogP2.85
Rot. Bonds4

About [2-acetyloxy-2-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethyl] acetate

[2-acetyloxy-2-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethyl] acetate (PubChem CID 44583856) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is [2-acetyloxy-2-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-2-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethyl] acetate
PubChem CID44583856
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Name[2-acetyloxy-2-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethyl] acetate
SMILESC/C=C/C#CC#Cc1ccc(C(COC(C)=O)OC(C)=O)s1
InChIInChI=1S/C17H16O4S/c1-4-5-6-7-8-9-15-10-11-17(22-15)16(21-14(3)19)12-20-13(2)18/h4-5,10-11,16H,12H2,1-3H3/b5-4+
InChIKeySZRQIJOTIIDHCG-SNAWJCMRSA-N
XLogP2.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-acetyloxy-2-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethyl] acetate?
The IUPAC name of [2-acetyloxy-2-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethyl] acetate (CID 44583856) is [2-acetyloxy-2-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethyl] acetate.
What is the SMILES notation for [2-acetyloxy-2-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethyl] acetate?
The canonical SMILES for [2-acetyloxy-2-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethyl] acetate is C/C=C/C#CC#Cc1ccc(C(COC(C)=O)OC(C)=O)s1.
What is the InChIKey of [2-acetyloxy-2-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethyl] acetate?
The InChIKey is SZRQIJOTIIDHCG-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H16O4S/c1-4-5-6-7-8-9-15-10-11-17(22-15)16(21-14(3)19)12-20-13(2)18/h4-5,10-11,16H,12H2,1-3H3/b5-4+.
What are the key properties of [2-acetyloxy-2-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethyl] acetate?
[2-acetyloxy-2-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethyl] acetate has a molecular weight of 316.38 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-2-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethyl] acetate is sourced from PubChem (CID 44583856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).