3-methylbutyl 2-hydroxy-4-(3-methylbutylsulfanyl)-4-oxobutanoate

C14H26O4S — CID 18454336

IUPAC3-methylbutyl 2-hydroxy-4-(3-methylbutylsulfanyl)-4-oxobutanoate
SMILESCC(C)CCOC(=O)C(O)CC(=O)SCCC(C)C
InChIInChI=1S/C14H26O4S/c1-10(2)5-7-18-14(17)12(15)9-13(16)19-8-6-11(3)4/h10-12,15H,5-9H2,1-4H3
InChIKeyOJTFGXABHYQEOG-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.63
Rot. Bonds9

About 3-methylbutyl 2-hydroxy-4-(3-methylbutylsulfanyl)-4-oxobutanoate

3-methylbutyl 2-hydroxy-4-(3-methylbutylsulfanyl)-4-oxobutanoate (PubChem CID 18454336) has the molecular formula C14H26O4S and a molecular weight of 290.43 g/mol. Its IUPAC name is 3-methylbutyl 2-hydroxy-4-(3-methylbutylsulfanyl)-4-oxobutanoate.

Molecular Properties

Compound Name3-methylbutyl 2-hydroxy-4-(3-methylbutylsulfanyl)-4-oxobutanoate
PubChem CID18454336
Molecular FormulaC14H26O4S
Molecular Weight290.43 g/mol
Exact Mass290.16
IUPAC Name3-methylbutyl 2-hydroxy-4-(3-methylbutylsulfanyl)-4-oxobutanoate
SMILESCC(C)CCOC(=O)C(O)CC(=O)SCCC(C)C
InChIInChI=1S/C14H26O4S/c1-10(2)5-7-18-14(17)12(15)9-13(16)19-8-6-11(3)4/h10-12,15H,5-9H2,1-4H3
InChIKeyOJTFGXABHYQEOG-UHFFFAOYSA-N
XLogP2.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-hydroxy-4-(3-methylbutylsulfanyl)-4-oxobutanoate?
The IUPAC name of 3-methylbutyl 2-hydroxy-4-(3-methylbutylsulfanyl)-4-oxobutanoate (CID 18454336) is 3-methylbutyl 2-hydroxy-4-(3-methylbutylsulfanyl)-4-oxobutanoate.
What is the SMILES notation for 3-methylbutyl 2-hydroxy-4-(3-methylbutylsulfanyl)-4-oxobutanoate?
The canonical SMILES for 3-methylbutyl 2-hydroxy-4-(3-methylbutylsulfanyl)-4-oxobutanoate is CC(C)CCOC(=O)C(O)CC(=O)SCCC(C)C.
What is the InChIKey of 3-methylbutyl 2-hydroxy-4-(3-methylbutylsulfanyl)-4-oxobutanoate?
The InChIKey is OJTFGXABHYQEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4S/c1-10(2)5-7-18-14(17)12(15)9-13(16)19-8-6-11(3)4/h10-12,15H,5-9H2,1-4H3.
What are the key properties of 3-methylbutyl 2-hydroxy-4-(3-methylbutylsulfanyl)-4-oxobutanoate?
3-methylbutyl 2-hydroxy-4-(3-methylbutylsulfanyl)-4-oxobutanoate has a molecular weight of 290.43 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-hydroxy-4-(3-methylbutylsulfanyl)-4-oxobutanoate is sourced from PubChem (CID 18454336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).