ethyl (E)-3-(2,4-dibutylthiophen-3-yl)prop-2-enoate

C17H26O2S — CID 101407383

IUPACethyl (E)-3-(2,4-dibutylthiophen-3-yl)prop-2-enoate
SMILESCCCCc1csc(CCCC)c1/C=C/C(=O)OCC
InChIInChI=1S/C17H26O2S/c1-4-7-9-14-13-20-16(10-8-5-2)15(14)11-12-17(18)19-6-3/h11-13H,4-10H2,1-3H3/b12-11+
InChIKeyKZTYBIVBJGFJDS-VAWYXSNFSA-N
MW294.46 g/mol
LogP5.01
Rot. Bonds9

About ethyl (E)-3-(2,4-dibutylthiophen-3-yl)prop-2-enoate

ethyl (E)-3-(2,4-dibutylthiophen-3-yl)prop-2-enoate (PubChem CID 101407383) has the molecular formula C17H26O2S and a molecular weight of 294.46 g/mol. Its IUPAC name is ethyl (E)-3-(2,4-dibutylthiophen-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2,4-dibutylthiophen-3-yl)prop-2-enoate
PubChem CID101407383
Molecular FormulaC17H26O2S
Molecular Weight294.46 g/mol
Exact Mass294.17
IUPAC Nameethyl (E)-3-(2,4-dibutylthiophen-3-yl)prop-2-enoate
SMILESCCCCc1csc(CCCC)c1/C=C/C(=O)OCC
InChIInChI=1S/C17H26O2S/c1-4-7-9-14-13-20-16(10-8-5-2)15(14)11-12-17(18)19-6-3/h11-13H,4-10H2,1-3H3/b12-11+
InChIKeyKZTYBIVBJGFJDS-VAWYXSNFSA-N
XLogP5.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.46
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(4-bromo-2,6-dibutylphenyl)prop-2-enoate
CID 177433609
ethyl (E)-3-(2,6-dibutyl-3-methoxyphenyl)prop-2-enoate
CID 162420505
ethyl (E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate
CID 11608661
ethyl 3-(4-hexylphenyl)prop-2-enoate
CID 72756118
ethyl (Z)-3-(4-hexylphenyl)prop-2-enoate
CID 11219172
ethyl (2E,4E)-5-(2-pentylphenyl)penta-2,4-dienoate
CID 142405628
ethyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 169480514
ethyl 3-(3,5-dibromo-4-pyridinyl)prop-2-enoate
CID 68764811
ethyl 3-(4-bromo-2,6-dimethylphenyl)prop-2-enoate
CID 169481177
methyl 5-(3-ethoxy-3-oxoprop-1-enyl)thiophene-3-carboxylate
CID 169481301
ethyl (E)-3-(2-chloro-6-methylphenyl)prop-2-enoate
CID 91755247
ethyl 3-(3-chlorothiophen-2-yl)prop-2-enoate
CID 169481309

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2,4-dibutylthiophen-3-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2,4-dibutylthiophen-3-yl)prop-2-enoate (CID 101407383) is ethyl (E)-3-(2,4-dibutylthiophen-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2,4-dibutylthiophen-3-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2,4-dibutylthiophen-3-yl)prop-2-enoate is CCCCc1csc(CCCC)c1/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-3-(2,4-dibutylthiophen-3-yl)prop-2-enoate?
The InChIKey is KZTYBIVBJGFJDS-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H26O2S/c1-4-7-9-14-13-20-16(10-8-5-2)15(14)11-12-17(18)19-6-3/h11-13H,4-10H2,1-3H3/b12-11+.
What are the key properties of ethyl (E)-3-(2,4-dibutylthiophen-3-yl)prop-2-enoate?
ethyl (E)-3-(2,4-dibutylthiophen-3-yl)prop-2-enoate has a molecular weight of 294.46 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2,4-dibutylthiophen-3-yl)prop-2-enoate is sourced from PubChem (CID 101407383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).