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

C21H26O2S — CID 72742933

IUPACethyl 2-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophen-2-yl]acetate
SMILESCCOC(=O)Cc1ccc(C#CC=CC2=C(C)CCCC2(C)C)s1
InChIInChI=1S/C21H26O2S/c1-5-23-20(22)15-18-13-12-17(24-18)10-6-7-11-19-16(2)9-8-14-21(19,3)4/h7,11-13H,5,8-9,14-15H2,1-4H3
InChIKeyNSVLLSACIULRNM-UHFFFAOYSA-N
MW342.50 g/mol
LogP5.29
Rot. Bonds4

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

ethyl 2-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophen-2-yl]acetate (PubChem CID 72742933) has the molecular formula C21H26O2S and a molecular weight of 342.50 g/mol. Its IUPAC name is ethyl 2-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophen-2-yl]acetate
PubChem CID72742933
Molecular FormulaC21H26O2S
Molecular Weight342.50 g/mol
Exact Mass342.17
IUPAC Nameethyl 2-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophen-2-yl]acetate
SMILESCCOC(=O)Cc1ccc(C#CC=CC2=C(C)CCCC2(C)C)s1
InChIInChI=1S/C21H26O2S/c1-5-23-20(22)15-18-13-12-17(24-18)10-6-7-11-19-16(2)9-8-14-21(19,3)4/h7,11-13H,5,8-9,14-15H2,1-4H3
InChIKeyNSVLLSACIULRNM-UHFFFAOYSA-N
XLogP5.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.50
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophen-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-yl]butanoate
CID 88604607
ethyl 5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-carboxylate
CID 54140589
3-ethyl-5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophene-2-carboxylic acid
CID 88523105
(2Z,4E,8E)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trien-6-ynoic acid
CID 101179373
ethyl (2E,4E,6E,8E)-4,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 13491739
1-[6-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]-3-pyridinyl]propan-1-ol
CID 54114112
ethyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate
CID 54362170
(1E,4E)-1-(4-fluorophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
CID 14396291
ethyl 2-[5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]thiophen-2-yl]acetate
CID 57074270
4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 77238031
(1E,4E)-1-(4-phenylphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
CID 44591382
methyl 4-[(E)-4-(2-methoxycarbonyl-6,6-dimethylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate
CID 59934915

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophen-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophen-2-yl]acetate (CID 72742933) is ethyl 2-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophen-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophen-2-yl]acetate is CCOC(=O)Cc1ccc(C#CC=CC2=C(C)CCCC2(C)C)s1.
What is the InChIKey of ethyl 2-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophen-2-yl]acetate?
The InChIKey is NSVLLSACIULRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2S/c1-5-23-20(22)15-18-13-12-17(24-18)10-6-7-11-19-16(2)9-8-14-21(19,3)4/h7,11-13H,5,8-9,14-15H2,1-4H3.
What are the key properties of ethyl 2-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophen-2-yl]acetate?
ethyl 2-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophen-2-yl]acetate has a molecular weight of 342.50 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophen-2-yl]acetate is sourced from PubChem (CID 72742933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).