3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)sulfanyl-4-oxobutanoyl]sulfanyl-3-methylbutanoic acid

C15H24O6S2 — CID 134570072

IUPAC3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)sulfanyl-4-oxobutanoyl]sulfanyl-3-methylbutanoic acid
SMILESCOC(=O)CC(C)(C)SC(=O)CCC(=O)SC(C)(C)CC(=O)O
InChIInChI=1S/C15H24O6S2/c1-14(2,8-10(16)17)22-12(19)6-7-13(20)23-15(3,4)9-11(18)21-5/h6-9H2,1-5H3,(H,16,17)
InChIKeyCBLHQPSQFKRPCA-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.88
Rot. Bonds9

About 3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)sulfanyl-4-oxobutanoyl]sulfanyl-3-methylbutanoic acid

3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)sulfanyl-4-oxobutanoyl]sulfanyl-3-methylbutanoic acid (PubChem CID 134570072) has the molecular formula C15H24O6S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)sulfanyl-4-oxobutanoyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)sulfanyl-4-oxobutanoyl]sulfanyl-3-methylbutanoic acid
PubChem CID134570072
Molecular FormulaC15H24O6S2
Molecular Weight364.49 g/mol
Exact Mass364.10
IUPAC Name3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)sulfanyl-4-oxobutanoyl]sulfanyl-3-methylbutanoic acid
SMILESCOC(=O)CC(C)(C)SC(=O)CCC(=O)SC(C)(C)CC(=O)O
InChIInChI=1S/C15H24O6S2/c1-14(2,8-10(16)17)22-12(19)6-7-13(20)23-15(3,4)9-11(18)21-5/h6-9H2,1-5H3,(H,16,17)
InChIKeyCBLHQPSQFKRPCA-UHFFFAOYSA-N
XLogP2.88
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)sulfanyl-4-oxobutanoyl]sulfanyl-3-methylbutanoic acid with MolForge

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Related Compounds

methyl 3-methyl-3-propylsulfanylbutanoate
CID 88577551
2,2-bis(2-methoxy-2-oxoethyl)hexanedioic acid
CID 19833587
5-[3-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfinylpropylsulfinyl]-3,3-dimethylpentanoic acid
CID 18752654
methyl 6-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanyl-3,3-dimethylhexanoate
CID 20558319
trimethyl 2-methylbutane-1,2,4-tricarboxylate
CID 121224403
dimethyl 3,3-dimethylhexanedioate;3,3-dimethylhexanedioic acid;methane;methanol;sulfuric acid
CID 158251167
methyl 6,6-dimethylheptanoate
CID 20777196
methyl 7-chloro-3,3-dimethylheptanoate
CID 154144868
methyl 3-dodecyl-3-methylpentadecanoate
CID 175183210
methyl 3,3-dimethylhenicosanoate
CID 575395
methyl 5-hydroxy-5-hydroxysulfanylhexanoate
CID 130285719
dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)sulfanyl-4-oxobutanoyl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of 3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)sulfanyl-4-oxobutanoyl]sulfanyl-3-methylbutanoic acid (CID 134570072) is 3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)sulfanyl-4-oxobutanoyl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)sulfanyl-4-oxobutanoyl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for 3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)sulfanyl-4-oxobutanoyl]sulfanyl-3-methylbutanoic acid is COC(=O)CC(C)(C)SC(=O)CCC(=O)SC(C)(C)CC(=O)O.
What is the InChIKey of 3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)sulfanyl-4-oxobutanoyl]sulfanyl-3-methylbutanoic acid?
The InChIKey is CBLHQPSQFKRPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O6S2/c1-14(2,8-10(16)17)22-12(19)6-7-13(20)23-15(3,4)9-11(18)21-5/h6-9H2,1-5H3,(H,16,17).
What are the key properties of 3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)sulfanyl-4-oxobutanoyl]sulfanyl-3-methylbutanoic acid?
3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)sulfanyl-4-oxobutanoyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 364.49 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)sulfanyl-4-oxobutanoyl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 134570072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).