3-(2-carboxyethylsulfanyl)-7-hydroxy-2-methylideneheptanoic acid

C11H18O5S — CID 22915562

IUPAC3-(2-carboxyethylsulfanyl)-7-hydroxy-2-methylideneheptanoic acid
SMILESC=C(C(=O)O)C(CCCCO)SCCC(=O)O
InChIInChI=1S/C11H18O5S/c1-8(11(15)16)9(4-2-3-6-12)17-7-5-10(13)14/h9,12H,1-7H2,(H,13,14)(H,15,16)
InChIKeyLNCQJBMUVTWCIA-UHFFFAOYSA-N
MW262.33 g/mol
LogP1.37
Rot. Bonds10

About 3-(2-carboxyethylsulfanyl)-7-hydroxy-2-methylideneheptanoic acid

3-(2-carboxyethylsulfanyl)-7-hydroxy-2-methylideneheptanoic acid (PubChem CID 22915562) has the molecular formula C11H18O5S and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-(2-carboxyethylsulfanyl)-7-hydroxy-2-methylideneheptanoic acid.

Molecular Properties

Compound Name3-(2-carboxyethylsulfanyl)-7-hydroxy-2-methylideneheptanoic acid
PubChem CID22915562
Molecular FormulaC11H18O5S
Molecular Weight262.33 g/mol
Exact Mass262.09
IUPAC Name3-(2-carboxyethylsulfanyl)-7-hydroxy-2-methylideneheptanoic acid
SMILESC=C(C(=O)O)C(CCCCO)SCCC(=O)O
InChIInChI=1S/C11H18O5S/c1-8(11(15)16)9(4-2-3-6-12)17-7-5-10(13)14/h9,12H,1-7H2,(H,13,14)(H,15,16)
InChIKeyLNCQJBMUVTWCIA-UHFFFAOYSA-N
XLogP1.37
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,22-dihydroxy-2-methylidenedocosanoic acid
CID 155224872
3,8-dihydroxy-2-methylideneoctanoic acid
CID 57063055
3,7-dihydroxy-2-methylideneheptanoic acid;prop-2-enoic acid
CID 87290223
4,12-dihydroxydodecanoic acid
CID 90020174
11-(1-carboxyethenyl)henicosanedioic acid
CID 19780595
(9S)-9,18-dihydroxyoctadecanoic acid
CID 163000133
5-hydroxypentanoic acid
CID 25945
(9R,10R)-9,10,16-trihydroxyhexadecanoic acid
CID 7060884
(9S,10S)-9,10,16-trihydroxyhexadecanoic acid
CID 7269318
3-dodecan-6-ylsulfanylpropanoic acid
CID 174771221
3-[1-(2-carboxyethylsulfanyl)undecylsulfanyl]propanoic acid
CID 139912901
bis(hexanedioic acid);hexane-1,5-diol
CID 159262275

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethylsulfanyl)-7-hydroxy-2-methylideneheptanoic acid?
The IUPAC name of 3-(2-carboxyethylsulfanyl)-7-hydroxy-2-methylideneheptanoic acid (CID 22915562) is 3-(2-carboxyethylsulfanyl)-7-hydroxy-2-methylideneheptanoic acid.
What is the SMILES notation for 3-(2-carboxyethylsulfanyl)-7-hydroxy-2-methylideneheptanoic acid?
The canonical SMILES for 3-(2-carboxyethylsulfanyl)-7-hydroxy-2-methylideneheptanoic acid is C=C(C(=O)O)C(CCCCO)SCCC(=O)O.
What is the InChIKey of 3-(2-carboxyethylsulfanyl)-7-hydroxy-2-methylideneheptanoic acid?
The InChIKey is LNCQJBMUVTWCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5S/c1-8(11(15)16)9(4-2-3-6-12)17-7-5-10(13)14/h9,12H,1-7H2,(H,13,14)(H,15,16).
What are the key properties of 3-(2-carboxyethylsulfanyl)-7-hydroxy-2-methylideneheptanoic acid?
3-(2-carboxyethylsulfanyl)-7-hydroxy-2-methylideneheptanoic acid has a molecular weight of 262.33 g/mol, XLogP of 1.37, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethylsulfanyl)-7-hydroxy-2-methylideneheptanoic acid is sourced from PubChem (CID 22915562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).