methyl 3-[(E)-3-butoxy-3-oxoprop-1-enyl]-5-methylthiophene-2-carboxylate

C14H18O4S — CID 71812569

IUPACmethyl 3-[(E)-3-butoxy-3-oxoprop-1-enyl]-5-methylthiophene-2-carboxylate
SMILESCCCCOC(=O)/C=C/c1cc(C)sc1C(=O)OC
InChIInChI=1S/C14H18O4S/c1-4-5-8-18-12(15)7-6-11-9-10(2)19-13(11)14(16)17-3/h6-7,9H,4-5,8H2,1-3H3/b7-6+
InChIKeyHLGWFPCLUGLKFZ-VOTSOKGWSA-N
MW282.36 g/mol
LogP3.20
Rot. Bonds6

About methyl 3-[(E)-3-butoxy-3-oxoprop-1-enyl]-5-methylthiophene-2-carboxylate

methyl 3-[(E)-3-butoxy-3-oxoprop-1-enyl]-5-methylthiophene-2-carboxylate (PubChem CID 71812569) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is methyl 3-[(E)-3-butoxy-3-oxoprop-1-enyl]-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(E)-3-butoxy-3-oxoprop-1-enyl]-5-methylthiophene-2-carboxylate
PubChem CID71812569
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Namemethyl 3-[(E)-3-butoxy-3-oxoprop-1-enyl]-5-methylthiophene-2-carboxylate
SMILESCCCCOC(=O)/C=C/c1cc(C)sc1C(=O)OC
InChIInChI=1S/C14H18O4S/c1-4-5-8-18-12(15)7-6-11-9-10(2)19-13(11)14(16)17-3/h6-7,9H,4-5,8H2,1-3H3/b7-6+
InChIKeyHLGWFPCLUGLKFZ-VOTSOKGWSA-N
XLogP3.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-3-butoxy-3-oxoprop-1-enyl]-5-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[(E)-3-butoxy-3-oxoprop-1-enyl]-5-methylthiophene-2-carboxylate (CID 71812569) is methyl 3-[(E)-3-butoxy-3-oxoprop-1-enyl]-5-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(E)-3-butoxy-3-oxoprop-1-enyl]-5-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(E)-3-butoxy-3-oxoprop-1-enyl]-5-methylthiophene-2-carboxylate is CCCCOC(=O)/C=C/c1cc(C)sc1C(=O)OC.
What is the InChIKey of methyl 3-[(E)-3-butoxy-3-oxoprop-1-enyl]-5-methylthiophene-2-carboxylate?
The InChIKey is HLGWFPCLUGLKFZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H18O4S/c1-4-5-8-18-12(15)7-6-11-9-10(2)19-13(11)14(16)17-3/h6-7,9H,4-5,8H2,1-3H3/b7-6+.
What are the key properties of methyl 3-[(E)-3-butoxy-3-oxoprop-1-enyl]-5-methylthiophene-2-carboxylate?
methyl 3-[(E)-3-butoxy-3-oxoprop-1-enyl]-5-methylthiophene-2-carboxylate has a molecular weight of 282.36 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-3-butoxy-3-oxoprop-1-enyl]-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 71812569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).