2-methylpropyl 2-hydroxy-4-(2-methylpropylsulfanyl)-4-oxobutanoate

C12H22O4S — CID 21149509

IUPAC2-methylpropyl 2-hydroxy-4-(2-methylpropylsulfanyl)-4-oxobutanoate
SMILESCC(C)COC(=O)C(O)CC(=O)SCC(C)C
InChIInChI=1S/C12H22O4S/c1-8(2)6-16-12(15)10(13)5-11(14)17-7-9(3)4/h8-10,13H,5-7H2,1-4H3
InChIKeyKDOBSYMUQCTINV-UHFFFAOYSA-N
MW262.37 g/mol
LogP1.85
Rot. Bonds7

About 2-methylpropyl 2-hydroxy-4-(2-methylpropylsulfanyl)-4-oxobutanoate

2-methylpropyl 2-hydroxy-4-(2-methylpropylsulfanyl)-4-oxobutanoate (PubChem CID 21149509) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is 2-methylpropyl 2-hydroxy-4-(2-methylpropylsulfanyl)-4-oxobutanoate.

Molecular Properties

Compound Name2-methylpropyl 2-hydroxy-4-(2-methylpropylsulfanyl)-4-oxobutanoate
PubChem CID21149509
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Name2-methylpropyl 2-hydroxy-4-(2-methylpropylsulfanyl)-4-oxobutanoate
SMILESCC(C)COC(=O)C(O)CC(=O)SCC(C)C
InChIInChI=1S/C12H22O4S/c1-8(2)6-16-12(15)10(13)5-11(14)17-7-9(3)4/h8-10,13H,5-7H2,1-4H3
InChIKeyKDOBSYMUQCTINV-UHFFFAOYSA-N
XLogP1.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 2,3-dihydroxypropanoate
CID 87068517
2-(2-hydroxybutanoyloxy)propyl 2-hydroxybutanoate
CID 122574253
bis(2-methylpropyl) (2S)-2-aminobutanedioate
CID 15607405
2-methylpropyl dipropan-2-yl methanetricarboxylate
CID 14383844
2-(2-methylpropoxy)ethyl (2S)-3-amino-2-hydroxypropanoate
CID 107837701
2-methylpropyl 2-methylpropanoate;propan-2-yl 3-methylbutanoate
CID 167651922
2-hydroxypropyl 2-methylpropyl carbonate
CID 118462000
methyl 2-methylpropylsulfanylformate
CID 178163148
2-methylpropyl 3-hydroxy-2-methylpropanoate
CID 14114444
bis(2-methylpropyl) 2-sulfanylbutanedioate
CID 3017591
octyl 2-hydroxy-4-octylsulfanyl-4-oxobutanoate
CID 88605725
2-methylpropyl (5S)-5-[[dimethylcarbamoyl(methyl)carbamoyl]-methylamino]-2-hydroxy-4-oxohexanoate
CID 87471347

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-hydroxy-4-(2-methylpropylsulfanyl)-4-oxobutanoate?
The IUPAC name of 2-methylpropyl 2-hydroxy-4-(2-methylpropylsulfanyl)-4-oxobutanoate (CID 21149509) is 2-methylpropyl 2-hydroxy-4-(2-methylpropylsulfanyl)-4-oxobutanoate.
What is the SMILES notation for 2-methylpropyl 2-hydroxy-4-(2-methylpropylsulfanyl)-4-oxobutanoate?
The canonical SMILES for 2-methylpropyl 2-hydroxy-4-(2-methylpropylsulfanyl)-4-oxobutanoate is CC(C)COC(=O)C(O)CC(=O)SCC(C)C.
What is the InChIKey of 2-methylpropyl 2-hydroxy-4-(2-methylpropylsulfanyl)-4-oxobutanoate?
The InChIKey is KDOBSYMUQCTINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S/c1-8(2)6-16-12(15)10(13)5-11(14)17-7-9(3)4/h8-10,13H,5-7H2,1-4H3.
What are the key properties of 2-methylpropyl 2-hydroxy-4-(2-methylpropylsulfanyl)-4-oxobutanoate?
2-methylpropyl 2-hydroxy-4-(2-methylpropylsulfanyl)-4-oxobutanoate has a molecular weight of 262.37 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-hydroxy-4-(2-methylpropylsulfanyl)-4-oxobutanoate is sourced from PubChem (CID 21149509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).