methyl 7-(2-hydroxy-2-methyl-4-methylsulfinyl-5-oxocyclopent-3-en-1-ylidene)heptanoate

C15H22O5S — CID 54194880

IUPACmethyl 7-(2-hydroxy-2-methyl-4-methylsulfinyl-5-oxocyclopent-3-en-1-ylidene)heptanoate
SMILESCOC(=O)CCCCCC=C1C(=O)C(S(C)=O)=CC1(C)O
InChIInChI=1S/C15H22O5S/c1-15(18)10-12(21(3)19)14(17)11(15)8-6-4-5-7-9-13(16)20-2/h8,10,18H,4-7,9H2,1-3H3
InChIKeyPLCITDCWROHCMV-UHFFFAOYSA-N
MW314.40 g/mol
LogP1.63
Rot. Bonds7

About methyl 7-(2-hydroxy-2-methyl-4-methylsulfinyl-5-oxocyclopent-3-en-1-ylidene)heptanoate

methyl 7-(2-hydroxy-2-methyl-4-methylsulfinyl-5-oxocyclopent-3-en-1-ylidene)heptanoate (PubChem CID 54194880) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is methyl 7-(2-hydroxy-2-methyl-4-methylsulfinyl-5-oxocyclopent-3-en-1-ylidene)heptanoate.

Molecular Properties

Compound Namemethyl 7-(2-hydroxy-2-methyl-4-methylsulfinyl-5-oxocyclopent-3-en-1-ylidene)heptanoate
PubChem CID54194880
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Namemethyl 7-(2-hydroxy-2-methyl-4-methylsulfinyl-5-oxocyclopent-3-en-1-ylidene)heptanoate
SMILESCOC(=O)CCCCCC=C1C(=O)C(S(C)=O)=CC1(C)O
InChIInChI=1S/C15H22O5S/c1-15(18)10-12(21(3)19)14(17)11(15)8-6-4-5-7-9-13(16)20-2/h8,10,18H,4-7,9H2,1-3H3
InChIKeyPLCITDCWROHCMV-UHFFFAOYSA-N
XLogP1.63
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (7Z)-7-[2-(3,7-dimethyloctyl)-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-ylidene]heptanoate
CID 15728585
dimethyl (E)-triacont-15-enedioate
CID 10767955
methyl 7-[(2R)-2-amino-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoate
CID 135009408
dimethyl dotriacontanedioate
CID 14325565
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762
methyl 10-oxodecanoate
CID 519005
methyl 13-oxotridecanoate
CID 10331995
methyl (7E)-7-(2-oxocyclopentylidene)heptanoate
CID 12860075
methyl (7E)-7-[2-hydroxy-4-(1-methylimidazol-2-yl)sulfanyl-5-oxo-2-(4-phenoxybutyl)cyclopent-3-en-1-ylidene]heptanoate
CID 139681878
methyl (E)-19-iodononadec-18-enoate
CID 13463205
methyl 13-methyltetradec-12-enoate
CID 24973726

Frequently Asked Questions

What is the IUPAC name of methyl 7-(2-hydroxy-2-methyl-4-methylsulfinyl-5-oxocyclopent-3-en-1-ylidene)heptanoate?
The IUPAC name of methyl 7-(2-hydroxy-2-methyl-4-methylsulfinyl-5-oxocyclopent-3-en-1-ylidene)heptanoate (CID 54194880) is methyl 7-(2-hydroxy-2-methyl-4-methylsulfinyl-5-oxocyclopent-3-en-1-ylidene)heptanoate.
What is the SMILES notation for methyl 7-(2-hydroxy-2-methyl-4-methylsulfinyl-5-oxocyclopent-3-en-1-ylidene)heptanoate?
The canonical SMILES for methyl 7-(2-hydroxy-2-methyl-4-methylsulfinyl-5-oxocyclopent-3-en-1-ylidene)heptanoate is COC(=O)CCCCCC=C1C(=O)C(S(C)=O)=CC1(C)O.
What is the InChIKey of methyl 7-(2-hydroxy-2-methyl-4-methylsulfinyl-5-oxocyclopent-3-en-1-ylidene)heptanoate?
The InChIKey is PLCITDCWROHCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S/c1-15(18)10-12(21(3)19)14(17)11(15)8-6-4-5-7-9-13(16)20-2/h8,10,18H,4-7,9H2,1-3H3.
What are the key properties of methyl 7-(2-hydroxy-2-methyl-4-methylsulfinyl-5-oxocyclopent-3-en-1-ylidene)heptanoate?
methyl 7-(2-hydroxy-2-methyl-4-methylsulfinyl-5-oxocyclopent-3-en-1-ylidene)heptanoate has a molecular weight of 314.40 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2-hydroxy-2-methyl-4-methylsulfinyl-5-oxocyclopent-3-en-1-ylidene)heptanoate is sourced from PubChem (CID 54194880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).