methyl 7-[2-methyl-5-oxo-2-(phenylsulfanylmethyl)cyclopentyl]heptanoate

C21H30O3S — CID 70619603

IUPACmethyl 7-[2-methyl-5-oxo-2-(phenylsulfanylmethyl)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCCC1C(=O)CCC1(C)CSc1ccccc1
InChIInChI=1S/C21H30O3S/c1-21(16-25-17-10-6-5-7-11-17)15-14-19(22)18(21)12-8-3-4-9-13-20(23)24-2/h5-7,10-11,18H,3-4,8-9,12-16H2,1-2H3
InChIKeyXKMICGUWLUZTFY-UHFFFAOYSA-N
MW362.54 g/mol
LogP5.28
Rot. Bonds10

About methyl 7-[2-methyl-5-oxo-2-(phenylsulfanylmethyl)cyclopentyl]heptanoate

methyl 7-[2-methyl-5-oxo-2-(phenylsulfanylmethyl)cyclopentyl]heptanoate (PubChem CID 70619603) has the molecular formula C21H30O3S and a molecular weight of 362.54 g/mol. Its IUPAC name is methyl 7-[2-methyl-5-oxo-2-(phenylsulfanylmethyl)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[2-methyl-5-oxo-2-(phenylsulfanylmethyl)cyclopentyl]heptanoate
PubChem CID70619603
Molecular FormulaC21H30O3S
Molecular Weight362.54 g/mol
Exact Mass362.19
IUPAC Namemethyl 7-[2-methyl-5-oxo-2-(phenylsulfanylmethyl)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCCC1C(=O)CCC1(C)CSc1ccccc1
InChIInChI=1S/C21H30O3S/c1-21(16-25-17-10-6-5-7-11-17)15-14-19(22)18(21)12-8-3-4-9-13-20(23)24-2/h5-7,10-11,18H,3-4,8-9,12-16H2,1-2H3
InChIKeyXKMICGUWLUZTFY-UHFFFAOYSA-N
XLogP5.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.54
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-methyl-5-oxo-2-(phenylsulfanylmethyl)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[2-methyl-5-oxo-2-(phenylsulfanylmethyl)cyclopentyl]heptanoate (CID 70619603) is methyl 7-[2-methyl-5-oxo-2-(phenylsulfanylmethyl)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[2-methyl-5-oxo-2-(phenylsulfanylmethyl)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[2-methyl-5-oxo-2-(phenylsulfanylmethyl)cyclopentyl]heptanoate is COC(=O)CCCCCCC1C(=O)CCC1(C)CSc1ccccc1.
What is the InChIKey of methyl 7-[2-methyl-5-oxo-2-(phenylsulfanylmethyl)cyclopentyl]heptanoate?
The InChIKey is XKMICGUWLUZTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3S/c1-21(16-25-17-10-6-5-7-11-17)15-14-19(22)18(21)12-8-3-4-9-13-20(23)24-2/h5-7,10-11,18H,3-4,8-9,12-16H2,1-2H3.
What are the key properties of methyl 7-[2-methyl-5-oxo-2-(phenylsulfanylmethyl)cyclopentyl]heptanoate?
methyl 7-[2-methyl-5-oxo-2-(phenylsulfanylmethyl)cyclopentyl]heptanoate has a molecular weight of 362.54 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-methyl-5-oxo-2-(phenylsulfanylmethyl)cyclopentyl]heptanoate is sourced from PubChem (CID 70619603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).