4,7-dioxo-7-thiophen-2-ylheptanoic acid

C11H12O4S — CID 2915935

IUPAC4,7-dioxo-7-thiophen-2-ylheptanoic acid
SMILESO=C(O)CCC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C11H12O4S/c12-8(4-6-11(14)15)3-5-9(13)10-2-1-7-16-10/h1-2,7H,3-6H2,(H,14,15)
InChIKeyYVUGOXHLJJWQFP-UHFFFAOYSA-N
MW240.28 g/mol
LogP2.14
Rot. Bonds7

About 4,7-dioxo-7-thiophen-2-ylheptanoic acid

4,7-dioxo-7-thiophen-2-ylheptanoic acid (PubChem CID 2915935) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is 4,7-dioxo-7-thiophen-2-ylheptanoic acid.

Molecular Properties

Compound Name4,7-dioxo-7-thiophen-2-ylheptanoic acid
PubChem CID2915935
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Name4,7-dioxo-7-thiophen-2-ylheptanoic acid
SMILESO=C(O)CCC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C11H12O4S/c12-8(4-6-11(14)15)3-5-9(13)10-2-1-7-16-10/h1-2,7H,3-6H2,(H,14,15)
InChIKeyYVUGOXHLJJWQFP-UHFFFAOYSA-N
XLogP2.14
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,7-dioxo-7-thiophen-2-ylheptanoic acid?
The IUPAC name of 4,7-dioxo-7-thiophen-2-ylheptanoic acid (CID 2915935) is 4,7-dioxo-7-thiophen-2-ylheptanoic acid.
What is the SMILES notation for 4,7-dioxo-7-thiophen-2-ylheptanoic acid?
The canonical SMILES for 4,7-dioxo-7-thiophen-2-ylheptanoic acid is O=C(O)CCC(=O)CCC(=O)c1cccs1.
What is the InChIKey of 4,7-dioxo-7-thiophen-2-ylheptanoic acid?
The InChIKey is YVUGOXHLJJWQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S/c12-8(4-6-11(14)15)3-5-9(13)10-2-1-7-16-10/h1-2,7H,3-6H2,(H,14,15).
What are the key properties of 4,7-dioxo-7-thiophen-2-ylheptanoic acid?
4,7-dioxo-7-thiophen-2-ylheptanoic acid has a molecular weight of 240.28 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dioxo-7-thiophen-2-ylheptanoic acid is sourced from PubChem (CID 2915935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).