2-methylprop-2-enyl 7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoate

C16H20O4S — CID 78862381

IUPAC2-methylprop-2-enyl 7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoate
SMILESC=C(C)COC(=O)CCC(=O)CCC(=O)c1ccc(C)s1
InChIInChI=1S/C16H20O4S/c1-11(2)10-20-16(19)9-6-13(17)5-7-14(18)15-8-4-12(3)21-15/h4,8H,1,5-7,9-10H2,2-3H3
InChIKeyCRVNCQSRBZOCEL-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.49
Rot. Bonds9

About 2-methylprop-2-enyl 7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoate

2-methylprop-2-enyl 7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoate (PubChem CID 78862381) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-methylprop-2-enyl 7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoate.

Molecular Properties

Compound Name2-methylprop-2-enyl 7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoate
PubChem CID78862381
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Name2-methylprop-2-enyl 7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoate
SMILESC=C(C)COC(=O)CCC(=O)CCC(=O)c1ccc(C)s1
InChIInChI=1S/C16H20O4S/c1-11(2)10-20-16(19)9-6-13(17)5-7-14(18)15-8-4-12(3)21-15/h4,8H,1,5-7,9-10H2,2-3H3
InChIKeyCRVNCQSRBZOCEL-UHFFFAOYSA-N
XLogP3.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(cycloheptylamino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7523920
(4-carbamoylphenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 26965111
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7523750
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55367887
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 8561963
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7716425
[(E)-3-phenylprop-2-enyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55367907
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 8562092
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7524315
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 8561997
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 29484980
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 8561895

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl 7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoate?
The IUPAC name of 2-methylprop-2-enyl 7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoate (CID 78862381) is 2-methylprop-2-enyl 7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoate.
What is the SMILES notation for 2-methylprop-2-enyl 7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoate?
The canonical SMILES for 2-methylprop-2-enyl 7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoate is C=C(C)COC(=O)CCC(=O)CCC(=O)c1ccc(C)s1.
What is the InChIKey of 2-methylprop-2-enyl 7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoate?
The InChIKey is CRVNCQSRBZOCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4S/c1-11(2)10-20-16(19)9-6-13(17)5-7-14(18)15-8-4-12(3)21-15/h4,8H,1,5-7,9-10H2,2-3H3.
What are the key properties of 2-methylprop-2-enyl 7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoate?
2-methylprop-2-enyl 7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoate has a molecular weight of 308.40 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl 7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoate is sourced from PubChem (CID 78862381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).