4-thiophen-2-ylbut-2-ynyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C18H22O2S — CID 21421329

IUPAC4-thiophen-2-ylbut-2-ynyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=CC1C(C(=O)OCC#CCc2cccs2)C1(C)C
InChIInChI=1S/C18H22O2S/c1-13(2)12-15-16(18(15,3)4)17(19)20-10-6-5-8-14-9-7-11-21-14/h7,9,11-12,15-16H,8,10H2,1-4H3
InChIKeyPHWXZYGYUMQXNG-UHFFFAOYSA-N
MW302.44 g/mol
LogP4.08
Rot. Bonds4

About 4-thiophen-2-ylbut-2-ynyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

4-thiophen-2-ylbut-2-ynyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 21421329) has the molecular formula C18H22O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is 4-thiophen-2-ylbut-2-ynyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name4-thiophen-2-ylbut-2-ynyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID21421329
Molecular FormulaC18H22O2S
Molecular Weight302.44 g/mol
Exact Mass302.13
IUPAC Name4-thiophen-2-ylbut-2-ynyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=CC1C(C(=O)OCC#CCc2cccs2)C1(C)C
InChIInChI=1S/C18H22O2S/c1-13(2)12-15-16(18(15,3)4)17(19)20-10-6-5-8-14-9-7-11-21-14/h7,9,11-12,15-16H,8,10H2,1-4H3
InChIKeyPHWXZYGYUMQXNG-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Cyclopropanecarboxylic acid, 3-(2,2-di-2-thienylethenyl)-2,2-dimethyl-, methyl ester, cis-
CID 179208
cis-(1R,3S)-3-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1-(3-thiophen-2-ylprop-2-ynyl)cyclopropane-1-carboxylic acid
CID 67799248
2-Thiopheneacetic acid, 2-methyloct-5-yn-4-yl ester
CID 531190
2-Thiopheneacetic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester
CID 531191
2-Thiopheneacetic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester
CID 531192
methyl (3S)-2,2-dimethyl-3-thiophen-2-ylpent-4-enoate
CID 134968899
ethyl (1S)-1-benzyl-2-thiophen-2-ylcyclopropane-1-carboxylate
CID 166441678
Cyclopropanecarboxylic acid, 3-(2-chloro-2-(2-thienyl)ethenyl)-2,2-dimethyl-, methyl ester, (1alpha,3alpha(Z))-
CID 6442354
Methyl 8-thiophen-2-ylspiro[2.5]oct-7-ene-5-carboxylate
CID 101177789
trans-methyl (1R,3R)-3-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 101604340
6-Phenylsulfanylhexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 12911455
ethyl 3-[5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophen-2-yl]propanoate
CID 15007663

Frequently Asked Questions

What is the IUPAC name of 4-thiophen-2-ylbut-2-ynyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of 4-thiophen-2-ylbut-2-ynyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 21421329) is 4-thiophen-2-ylbut-2-ynyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for 4-thiophen-2-ylbut-2-ynyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for 4-thiophen-2-ylbut-2-ynyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is CC(C)=CC1C(C(=O)OCC#CCc2cccs2)C1(C)C.
What is the InChIKey of 4-thiophen-2-ylbut-2-ynyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is PHWXZYGYUMQXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2S/c1-13(2)12-15-16(18(15,3)4)17(19)20-10-6-5-8-14-9-7-11-21-14/h7,9,11-12,15-16H,8,10H2,1-4H3.
What are the key properties of 4-thiophen-2-ylbut-2-ynyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
4-thiophen-2-ylbut-2-ynyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 302.44 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiophen-2-ylbut-2-ynyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 21421329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).