4-hydroxy-4-oxo-3-(3,4,5-trimethylhexylsulfanyl)butanoate

C13H23O4S- — CID 140609015

IUPAC4-hydroxy-4-oxo-3-(3,4,5-trimethylhexylsulfanyl)butanoate
SMILESCC(C)C(C)C(C)CCSC(CC(=O)[O-])C(=O)O
InChIInChI=1S/C13H24O4S/c1-8(2)10(4)9(3)5-6-18-11(13(16)17)7-12(14)15/h8-11H,5-7H2,1-4H3,(H,14,15)(H,16,17)/p-1
InChIKeyACBDXRXCHYADSG-UHFFFAOYSA-M
MW275.39 g/mol
LogP1.63
Rot. Bonds9

About 4-hydroxy-4-oxo-3-(3,4,5-trimethylhexylsulfanyl)butanoate

4-hydroxy-4-oxo-3-(3,4,5-trimethylhexylsulfanyl)butanoate (PubChem CID 140609015) has the molecular formula C13H23O4S- and a molecular weight of 275.39 g/mol. Its IUPAC name is 4-hydroxy-4-oxo-3-(3,4,5-trimethylhexylsulfanyl)butanoate.

Molecular Properties

Compound Name4-hydroxy-4-oxo-3-(3,4,5-trimethylhexylsulfanyl)butanoate
PubChem CID140609015
Molecular FormulaC13H23O4S-
Molecular Weight275.39 g/mol
Exact Mass275.13
IUPAC Name4-hydroxy-4-oxo-3-(3,4,5-trimethylhexylsulfanyl)butanoate
SMILESCC(C)C(C)C(C)CCSC(CC(=O)[O-])C(=O)O
InChIInChI=1S/C13H24O4S/c1-8(2)10(4)9(3)5-6-18-11(13(16)17)7-12(14)15/h8-11H,5-7H2,1-4H3,(H,14,15)(H,16,17)/p-1
InChIKeyACBDXRXCHYADSG-UHFFFAOYSA-M
XLogP1.63
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(Acetylsulfanyl)methyl]butanedioic acid
CID 15307653
2-(Isobutylthio)succinic acid
CID 2830878
2-(Pentylsulfanyl)butanedioic acid
CID 222225
2-Pentan-2-ylsulfanylbutanedioic acid
CID 88958866
2-Hexylthiobutanedioic acid
CID 4398187
2-(1-Acetylsulfanylethyl)-4-methylpentanoic acid
CID 13937478
2-(1-Ethylsulfanyl-1-oxopropan-2-yl)-3,3-dimethylpentanoic acid
CID 18723748
Bis-(1,1-dimethyl-ethylthiomethyl)-acetic acid
CID 19706190
2,3-Bis[2-[2-(2-carboxyethylsulfanyl)ethylsulfanyl]ethyl]butanedioic acid
CID 20185054
4-(2-Ethylhexylsulfanyl)butanoic acid
CID 20303229
3-[2-[3-(Carboxymethyl)-4-methylpentyl]sulfanylethyl]-4-methylpentanoic acid
CID 21395555
2-Acetylsulfanyl-3,4-dimethylpentanoic acid
CID 22902046

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-oxo-3-(3,4,5-trimethylhexylsulfanyl)butanoate?
The IUPAC name of 4-hydroxy-4-oxo-3-(3,4,5-trimethylhexylsulfanyl)butanoate (CID 140609015) is 4-hydroxy-4-oxo-3-(3,4,5-trimethylhexylsulfanyl)butanoate.
What is the SMILES notation for 4-hydroxy-4-oxo-3-(3,4,5-trimethylhexylsulfanyl)butanoate?
The canonical SMILES for 4-hydroxy-4-oxo-3-(3,4,5-trimethylhexylsulfanyl)butanoate is CC(C)C(C)C(C)CCSC(CC(=O)[O-])C(=O)O.
What is the InChIKey of 4-hydroxy-4-oxo-3-(3,4,5-trimethylhexylsulfanyl)butanoate?
The InChIKey is ACBDXRXCHYADSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H24O4S/c1-8(2)10(4)9(3)5-6-18-11(13(16)17)7-12(14)15/h8-11H,5-7H2,1-4H3,(H,14,15)(H,16,17)/p-1.
What are the key properties of 4-hydroxy-4-oxo-3-(3,4,5-trimethylhexylsulfanyl)butanoate?
4-hydroxy-4-oxo-3-(3,4,5-trimethylhexylsulfanyl)butanoate has a molecular weight of 275.39 g/mol, XLogP of 1.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-oxo-3-(3,4,5-trimethylhexylsulfanyl)butanoate is sourced from PubChem (CID 140609015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).