2-(7-methylsulfanylheptyl)-3-oxobutanedioate

C12H18O5S-2 — CID 123131585

IUPAC2-(7-methylsulfanylheptyl)-3-oxobutanedioate
SMILESCSCCCCCCCC(C(=O)[O-])C(=O)C(=O)[O-]
InChIInChI=1S/C12H20O5S/c1-18-8-6-4-2-3-5-7-9(11(14)15)10(13)12(16)17/h9H,2-8H2,1H3,(H,14,15)(H,16,17)/p-2
InChIKeyUKHZBTWECWUVPH-UHFFFAOYSA-L
MW274.34 g/mol
LogP-0.62
Rot. Bonds11

About 2-(7-methylsulfanylheptyl)-3-oxobutanedioate

2-(7-methylsulfanylheptyl)-3-oxobutanedioate (PubChem CID 123131585) has the molecular formula C12H18O5S-2 and a molecular weight of 274.34 g/mol. Its IUPAC name is 2-(7-methylsulfanylheptyl)-3-oxobutanedioate.

Molecular Properties

Compound Name2-(7-methylsulfanylheptyl)-3-oxobutanedioate
PubChem CID123131585
Molecular FormulaC12H18O5S-2
Molecular Weight274.34 g/mol
Exact Mass274.09
IUPAC Name2-(7-methylsulfanylheptyl)-3-oxobutanedioate
SMILESCSCCCCCCCC(C(=O)[O-])C(=O)C(=O)[O-]
InChIInChI=1S/C12H20O5S/c1-18-8-6-4-2-3-5-7-9(11(14)15)10(13)12(16)17/h9H,2-8H2,1H3,(H,14,15)(H,16,17)/p-2
InChIKeyUKHZBTWECWUVPH-UHFFFAOYSA-L
XLogP-0.62
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-Carboxy-7-(methylthio)-2-oxoheptanoate
CID 123131518
3-Carboxy-6-(methylsulfanyl)-2-oxohexanoate
CID 123131563
3-Carboxy-9-(methylsulfanyl)-2-oxononanoate
CID 123131572
3-Carboxy-8-(methylsulfanyl)-2-oxooctanoate
CID 123131579
2-(4-Methylsulfanylbutyl)-3-oxobutanedioic acid
CID 123131519
2-(3-Methylsulfanylpropyl)-3-oxobutanedioic acid
CID 123131564
2-(6-Methylsulfanylhexyl)-3-oxobutanedioic acid
CID 123131573
2-(5-Methylsulfanylpentyl)-3-oxobutanedioic acid
CID 123131580
2-(7-Methylsulfanylheptyl)-3-oxobutanedioic acid
CID 123131586
2-(3-Methylsulfanylpropanoyl)octanoic acid
CID 17786352
Methyl 5-(1-methoxy-1-oxopentan-2-yl)-4-oxothiolane-3-carboxylate
CID 54391374
3-Methylsulfanylpropanoyl 2-(3-methylsulfanylpropanoyl)octanoate
CID 88013021

Frequently Asked Questions

What is the IUPAC name of 2-(7-methylsulfanylheptyl)-3-oxobutanedioate?
The IUPAC name of 2-(7-methylsulfanylheptyl)-3-oxobutanedioate (CID 123131585) is 2-(7-methylsulfanylheptyl)-3-oxobutanedioate.
What is the SMILES notation for 2-(7-methylsulfanylheptyl)-3-oxobutanedioate?
The canonical SMILES for 2-(7-methylsulfanylheptyl)-3-oxobutanedioate is CSCCCCCCCC(C(=O)[O-])C(=O)C(=O)[O-].
What is the InChIKey of 2-(7-methylsulfanylheptyl)-3-oxobutanedioate?
The InChIKey is UKHZBTWECWUVPH-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H20O5S/c1-18-8-6-4-2-3-5-7-9(11(14)15)10(13)12(16)17/h9H,2-8H2,1H3,(H,14,15)(H,16,17)/p-2.
What are the key properties of 2-(7-methylsulfanylheptyl)-3-oxobutanedioate?
2-(7-methylsulfanylheptyl)-3-oxobutanedioate has a molecular weight of 274.34 g/mol, XLogP of -0.62, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methylsulfanylheptyl)-3-oxobutanedioate is sourced from PubChem (CID 123131585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).