methyl 4-(2,5-ditert-butylthiophen-3-yl)-4-oxobutanoate

C17H26O3S — CID 770014

IUPACmethyl 4-(2,5-ditert-butylthiophen-3-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1cc(C(C)(C)C)sc1C(C)(C)C
InChIInChI=1S/C17H26O3S/c1-16(2,3)13-10-11(15(21-13)17(4,5)6)12(18)8-9-14(19)20-7/h10H,8-9H2,1-7H3
InChIKeyFXXNYMXQPLYZMZ-UHFFFAOYSA-N
MW310.46 g/mol
LogP4.48
Rot. Bonds4

About methyl 4-(2,5-ditert-butylthiophen-3-yl)-4-oxobutanoate

methyl 4-(2,5-ditert-butylthiophen-3-yl)-4-oxobutanoate (PubChem CID 770014) has the molecular formula C17H26O3S and a molecular weight of 310.46 g/mol. Its IUPAC name is methyl 4-(2,5-ditert-butylthiophen-3-yl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(2,5-ditert-butylthiophen-3-yl)-4-oxobutanoate
PubChem CID770014
Molecular FormulaC17H26O3S
Molecular Weight310.46 g/mol
Exact Mass310.16
IUPAC Namemethyl 4-(2,5-ditert-butylthiophen-3-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1cc(C(C)(C)C)sc1C(C)(C)C
InChIInChI=1S/C17H26O3S/c1-16(2,3)13-10-11(15(21-13)17(4,5)6)12(18)8-9-14(19)20-7/h10H,8-9H2,1-7H3
InChIKeyFXXNYMXQPLYZMZ-UHFFFAOYSA-N
XLogP4.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-ditert-butylthiophen-3-yl)-4-oxobutanoate?
The IUPAC name of methyl 4-(2,5-ditert-butylthiophen-3-yl)-4-oxobutanoate (CID 770014) is methyl 4-(2,5-ditert-butylthiophen-3-yl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(2,5-ditert-butylthiophen-3-yl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(2,5-ditert-butylthiophen-3-yl)-4-oxobutanoate is COC(=O)CCC(=O)c1cc(C(C)(C)C)sc1C(C)(C)C.
What is the InChIKey of methyl 4-(2,5-ditert-butylthiophen-3-yl)-4-oxobutanoate?
The InChIKey is FXXNYMXQPLYZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3S/c1-16(2,3)13-10-11(15(21-13)17(4,5)6)12(18)8-9-14(19)20-7/h10H,8-9H2,1-7H3.
What are the key properties of methyl 4-(2,5-ditert-butylthiophen-3-yl)-4-oxobutanoate?
methyl 4-(2,5-ditert-butylthiophen-3-yl)-4-oxobutanoate has a molecular weight of 310.46 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-ditert-butylthiophen-3-yl)-4-oxobutanoate is sourced from PubChem (CID 770014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).