1-O-(2-methylpropyl) 5-O-(2-methylsulfanylphenyl) pentanedioate

C16H22O4S — CID 91707964

IUPAC1-O-(2-methylpropyl) 5-O-(2-methylsulfanylphenyl) pentanedioate
SMILESCSc1ccccc1OC(=O)CCCC(=O)OCC(C)C
InChIInChI=1S/C16H22O4S/c1-12(2)11-19-15(17)9-6-10-16(18)20-13-7-4-5-8-14(13)21-3/h4-5,7-8,12H,6,9-11H2,1-3H3
InChIKeyRHFYPLIBUPAFFV-UHFFFAOYSA-N
MW310.41 g/mol
LogP3.68
Rot. Bonds8

About 1-O-(2-methylpropyl) 5-O-(2-methylsulfanylphenyl) pentanedioate

1-O-(2-methylpropyl) 5-O-(2-methylsulfanylphenyl) pentanedioate (PubChem CID 91707964) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is 1-O-(2-methylpropyl) 5-O-(2-methylsulfanylphenyl) pentanedioate.

Molecular Properties

Compound Name1-O-(2-methylpropyl) 5-O-(2-methylsulfanylphenyl) pentanedioate
PubChem CID91707964
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Name1-O-(2-methylpropyl) 5-O-(2-methylsulfanylphenyl) pentanedioate
SMILESCSc1ccccc1OC(=O)CCCC(=O)OCC(C)C
InChIInChI=1S/C16H22O4S/c1-12(2)11-19-15(17)9-6-10-16(18)20-13-7-4-5-8-14(13)21-3/h4-5,7-8,12H,6,9-11H2,1-3H3
InChIKeyRHFYPLIBUPAFFV-UHFFFAOYSA-N
XLogP3.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2-methylpropyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate
CID 91707252
1-O-(2-methylpropyl) 10-O-(2-propan-2-ylphenyl) decanedioate
CID 91715646
1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91704405
1-O-(2-methylpropyl) 4-O-(4-methylsulfanylphenyl) butanedioate
CID 91716758
5-O-(2-fluorophenyl) 1-O-(2-methylpentyl) pentanedioate
CID 91709010
1-O-(2-methylpropyl) 10-O-naphthalen-2-yl decanedioate
CID 91718888
5-O-(2-fluorophenyl) 1-O-(4-methylpentyl) pentanedioate
CID 91706802
1-O-(2-methylpropyl) 7-O-naphthalen-2-yl heptanedioate
CID 91718854
1-O-[(2-bromophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91708623
1-O-(3,7-dimethyloctyl) 5-O-(2-fluorophenyl) pentanedioate
CID 91706584
2-methylpropyl 3-[2-[3-(2-methylpropoxy)-3-oxopropyl]phenyl]propanoate
CID 146794559
5-O-(4-chloro-2-formylphenyl) 1-O-(2-methylpropyl) pentanedioate
CID 91709356

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylpropyl) 5-O-(2-methylsulfanylphenyl) pentanedioate?
The IUPAC name of 1-O-(2-methylpropyl) 5-O-(2-methylsulfanylphenyl) pentanedioate (CID 91707964) is 1-O-(2-methylpropyl) 5-O-(2-methylsulfanylphenyl) pentanedioate.
What is the SMILES notation for 1-O-(2-methylpropyl) 5-O-(2-methylsulfanylphenyl) pentanedioate?
The canonical SMILES for 1-O-(2-methylpropyl) 5-O-(2-methylsulfanylphenyl) pentanedioate is CSc1ccccc1OC(=O)CCCC(=O)OCC(C)C.
What is the InChIKey of 1-O-(2-methylpropyl) 5-O-(2-methylsulfanylphenyl) pentanedioate?
The InChIKey is RHFYPLIBUPAFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-12(2)11-19-15(17)9-6-10-16(18)20-13-7-4-5-8-14(13)21-3/h4-5,7-8,12H,6,9-11H2,1-3H3.
What are the key properties of 1-O-(2-methylpropyl) 5-O-(2-methylsulfanylphenyl) pentanedioate?
1-O-(2-methylpropyl) 5-O-(2-methylsulfanylphenyl) pentanedioate has a molecular weight of 310.41 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylpropyl) 5-O-(2-methylsulfanylphenyl) pentanedioate is sourced from PubChem (CID 91707964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).