4-oxo-2-(thiophene-2-carbonyl)heptanoic acid

C12H14O4S — CID 68665065

IUPAC4-oxo-2-(thiophene-2-carbonyl)heptanoic acid
SMILESCCCC(=O)CC(C(=O)O)C(=O)c1cccs1
InChIInChI=1S/C12H14O4S/c1-2-4-8(13)7-9(12(15)16)11(14)10-5-3-6-17-10/h3,5-6,9H,2,4,7H2,1H3,(H,15,16)
InChIKeyCPEFHYUHYWCUGL-UHFFFAOYSA-N
MW254.31 g/mol
LogP2.39
Rot. Bonds7

About 4-oxo-2-(thiophene-2-carbonyl)heptanoic acid

4-oxo-2-(thiophene-2-carbonyl)heptanoic acid (PubChem CID 68665065) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 4-oxo-2-(thiophene-2-carbonyl)heptanoic acid.

Molecular Properties

Compound Name4-oxo-2-(thiophene-2-carbonyl)heptanoic acid
PubChem CID68665065
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name4-oxo-2-(thiophene-2-carbonyl)heptanoic acid
SMILESCCCC(=O)CC(C(=O)O)C(=O)c1cccs1
InChIInChI=1S/C12H14O4S/c1-2-4-8(13)7-9(12(15)16)11(14)10-5-3-6-17-10/h3,5-6,9H,2,4,7H2,1H3,(H,15,16)
InChIKeyCPEFHYUHYWCUGL-UHFFFAOYSA-N
XLogP2.39
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(thiophene-2-carbonyl)hexanoic acid
CID 69343472
2-propyl-1,3-dithiophen-2-ylpropane-1,3-dione
CID 132603517
ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate
CID 139814505
2,3-dibutyl-1,4-dithiophen-2-ylbutane-1,4-dione
CID 3628681
2-amino-3-oxo-3-thiophen-2-ylpropanoic acid
CID 23461562
ethyl 2-chloro-3-oxo-3-thiophen-2-ylpropanoate
CID 57214731
2-methyl-1-thiophen-2-yldecane-1,3-dione
CID 61333341
2-[2-carboxyethyl(thiophene-2-carbonyl)amino]pentanoic acid
CID 82324463
ethyl 2-acetamido-3-oxo-3-thiophen-2-ylpropanoate
CID 139836661
ethyl (2S)-3-oxo-2-(thiophene-2-carbonyl)butanoate
CID 98044566
3-methyl-1-thiophen-2-ylhexan-1-one
CID 62621869
1-thiophen-2-ylpropan-1-one
CID 26179

Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-(thiophene-2-carbonyl)heptanoic acid?
The IUPAC name of 4-oxo-2-(thiophene-2-carbonyl)heptanoic acid (CID 68665065) is 4-oxo-2-(thiophene-2-carbonyl)heptanoic acid.
What is the SMILES notation for 4-oxo-2-(thiophene-2-carbonyl)heptanoic acid?
The canonical SMILES for 4-oxo-2-(thiophene-2-carbonyl)heptanoic acid is CCCC(=O)CC(C(=O)O)C(=O)c1cccs1.
What is the InChIKey of 4-oxo-2-(thiophene-2-carbonyl)heptanoic acid?
The InChIKey is CPEFHYUHYWCUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-2-4-8(13)7-9(12(15)16)11(14)10-5-3-6-17-10/h3,5-6,9H,2,4,7H2,1H3,(H,15,16).
What are the key properties of 4-oxo-2-(thiophene-2-carbonyl)heptanoic acid?
4-oxo-2-(thiophene-2-carbonyl)heptanoic acid has a molecular weight of 254.31 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-(thiophene-2-carbonyl)heptanoic acid is sourced from PubChem (CID 68665065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).