ethyl 3-[5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophen-2-yl]propanoate

C22H28O2S — CID 15007663

IUPACethyl 3-[5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophen-2-yl]propanoate
SMILESCCOC(=O)CCc1ccc(C#C/C=C/C2=C(C)CCCC2(C)C)s1
InChIInChI=1S/C22H28O2S/c1-5-24-21(23)15-14-19-13-12-18(25-19)10-6-7-11-20-17(2)9-8-16-22(20,3)4/h7,11-13H,5,8-9,14-16H2,1-4H3/b11-7+
InChIKeyMSNXSKJXQQFNOU-YRNVUSSQSA-N
MW356.53 g/mol
LogP5.68
Rot. Bonds5

About ethyl 3-[5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophen-2-yl]propanoate

ethyl 3-[5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophen-2-yl]propanoate (PubChem CID 15007663) has the molecular formula C22H28O2S and a molecular weight of 356.53 g/mol. Its IUPAC name is ethyl 3-[5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophen-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophen-2-yl]propanoate
PubChem CID15007663
Molecular FormulaC22H28O2S
Molecular Weight356.53 g/mol
Exact Mass356.18
IUPAC Nameethyl 3-[5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophen-2-yl]propanoate
SMILESCCOC(=O)CCc1ccc(C#C/C=C/C2=C(C)CCCC2(C)C)s1
InChIInChI=1S/C22H28O2S/c1-5-24-21(23)15-14-19-13-12-18(25-19)10-6-7-11-20-17(2)9-8-16-22(20,3)4/h7,11-13H,5,8-9,14-16H2,1-4H3/b11-7+
InChIKeyMSNXSKJXQQFNOU-YRNVUSSQSA-N
XLogP5.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.53
LogP ≤ 55.68
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 ethyl 3-[5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophen-2-yl]propanoate?
The IUPAC name of ethyl 3-[5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophen-2-yl]propanoate (CID 15007663) is ethyl 3-[5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophen-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophen-2-yl]propanoate?
The canonical SMILES for ethyl 3-[5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophen-2-yl]propanoate is CCOC(=O)CCc1ccc(C#C/C=C/C2=C(C)CCCC2(C)C)s1.
What is the InChIKey of ethyl 3-[5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophen-2-yl]propanoate?
The InChIKey is MSNXSKJXQQFNOU-YRNVUSSQSA-N. The full InChI is InChI=1S/C22H28O2S/c1-5-24-21(23)15-14-19-13-12-18(25-19)10-6-7-11-20-17(2)9-8-16-22(20,3)4/h7,11-13H,5,8-9,14-16H2,1-4H3/b11-7+.
What are the key properties of ethyl 3-[5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophen-2-yl]propanoate?
ethyl 3-[5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophen-2-yl]propanoate has a molecular weight of 356.53 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophen-2-yl]propanoate is sourced from PubChem (CID 15007663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).