4-[3-(3-carboxypropylsulfanyl)-2,5-dioxocyclopentyl]butanoic acid

C13H18O6S — CID 130198008

IUPAC4-[3-(3-carboxypropylsulfanyl)-2,5-dioxocyclopentyl]butanoic acid
SMILESO=C(O)CCCSC1CC(=O)C(CCCC(=O)O)C1=O
InChIInChI=1S/C13H18O6S/c14-9-7-10(20-6-2-5-12(17)18)13(19)8(9)3-1-4-11(15)16/h8,10H,1-7H2,(H,15,16)(H,17,18)
InChIKeyUKNHOWVCULCSKI-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.37
Rot. Bonds9

About 4-[3-(3-carboxypropylsulfanyl)-2,5-dioxocyclopentyl]butanoic acid

4-[3-(3-carboxypropylsulfanyl)-2,5-dioxocyclopentyl]butanoic acid (PubChem CID 130198008) has the molecular formula C13H18O6S and a molecular weight of 302.35 g/mol. Its IUPAC name is 4-[3-(3-carboxypropylsulfanyl)-2,5-dioxocyclopentyl]butanoic acid.

Molecular Properties

Compound Name4-[3-(3-carboxypropylsulfanyl)-2,5-dioxocyclopentyl]butanoic acid
PubChem CID130198008
Molecular FormulaC13H18O6S
Molecular Weight302.35 g/mol
Exact Mass302.08
IUPAC Name4-[3-(3-carboxypropylsulfanyl)-2,5-dioxocyclopentyl]butanoic acid
SMILESO=C(O)CCCSC1CC(=O)C(CCCC(=O)O)C1=O
InChIInChI=1S/C13H18O6S/c14-9-7-10(20-6-2-5-12(17)18)13(19)8(9)3-1-4-11(15)16/h8,10H,1-7H2,(H,15,16)(H,17,18)
InChIKeyUKNHOWVCULCSKI-UHFFFAOYSA-N
XLogP1.37
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(1S,2S)-2-heptylsulfanyl-5-oxocyclopentyl]sulfanylhexanoic acid
CID 150923477
4-(2-oxocyclohexyl)butanoic acid
CID 10559385
4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid
CID 137398423
CID 58016260
CID 58016260
3-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
CID 43638375
4-[5-(carboxymethyl)oxolan-2-yl]butanoic acid
CID 13220194
4-cyclohexylbutanoic acid;λ2-plumbane
CID 173062750
CID 131865884
CID 131865884
7-[(1R,2R,3R)-2-formyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 18594734
4-piperidin-1-ium-4-ylbutanoic acid
CID 153446127
heptanoic acid;4-hydroxycyclopentane-1,3-dione
CID 19367742
8-[(1R,2R,5R)-2-(carboxymethyl)-5-hydroxy-3-oxocyclopentyl]-6-oxooctanoic acid
CID 71751558

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-carboxypropylsulfanyl)-2,5-dioxocyclopentyl]butanoic acid?
The IUPAC name of 4-[3-(3-carboxypropylsulfanyl)-2,5-dioxocyclopentyl]butanoic acid (CID 130198008) is 4-[3-(3-carboxypropylsulfanyl)-2,5-dioxocyclopentyl]butanoic acid.
What is the SMILES notation for 4-[3-(3-carboxypropylsulfanyl)-2,5-dioxocyclopentyl]butanoic acid?
The canonical SMILES for 4-[3-(3-carboxypropylsulfanyl)-2,5-dioxocyclopentyl]butanoic acid is O=C(O)CCCSC1CC(=O)C(CCCC(=O)O)C1=O.
What is the InChIKey of 4-[3-(3-carboxypropylsulfanyl)-2,5-dioxocyclopentyl]butanoic acid?
The InChIKey is UKNHOWVCULCSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6S/c14-9-7-10(20-6-2-5-12(17)18)13(19)8(9)3-1-4-11(15)16/h8,10H,1-7H2,(H,15,16)(H,17,18).
What are the key properties of 4-[3-(3-carboxypropylsulfanyl)-2,5-dioxocyclopentyl]butanoic acid?
4-[3-(3-carboxypropylsulfanyl)-2,5-dioxocyclopentyl]butanoic acid has a molecular weight of 302.35 g/mol, XLogP of 1.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-carboxypropylsulfanyl)-2,5-dioxocyclopentyl]butanoic acid is sourced from PubChem (CID 130198008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).