methyl (7Z)-7-[2-(3,7-dimethyloctyl)-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-ylidene]heptanoate

C24H40O4S — CID 15728585

IUPACmethyl (7Z)-7-[2-(3,7-dimethyloctyl)-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-ylidene]heptanoate
SMILESCOC(=O)CCCCC/C=C1\C(=O)C(SC)=CC1(O)CCC(C)CCCC(C)C
InChIInChI=1S/C24H40O4S/c1-18(2)11-10-12-19(3)15-16-24(27)17-21(29-5)23(26)20(24)13-8-6-7-9-14-22(25)28-4/h13,17-19,27H,6-12,14-16H2,1-5H3/b20-13+
InChIKeySLAJWABCSXYHMM-DEDYPNTBSA-N
MW424.65 g/mol
LogP5.84
Rot. Bonds14

About methyl (7Z)-7-[2-(3,7-dimethyloctyl)-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-ylidene]heptanoate

methyl (7Z)-7-[2-(3,7-dimethyloctyl)-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-ylidene]heptanoate (PubChem CID 15728585) has the molecular formula C24H40O4S and a molecular weight of 424.65 g/mol. Its IUPAC name is methyl (7Z)-7-[2-(3,7-dimethyloctyl)-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-ylidene]heptanoate.

Molecular Properties

Compound Namemethyl (7Z)-7-[2-(3,7-dimethyloctyl)-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-ylidene]heptanoate
PubChem CID15728585
Molecular FormulaC24H40O4S
Molecular Weight424.65 g/mol
Exact Mass424.26
IUPAC Namemethyl (7Z)-7-[2-(3,7-dimethyloctyl)-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-ylidene]heptanoate
SMILESCOC(=O)CCCCC/C=C1\C(=O)C(SC)=CC1(O)CCC(C)CCCC(C)C
InChIInChI=1S/C24H40O4S/c1-18(2)11-10-12-19(3)15-16-24(27)17-21(29-5)23(26)20(24)13-8-6-7-9-14-22(25)28-4/h13,17-19,27H,6-12,14-16H2,1-5H3/b20-13+
InChIKeySLAJWABCSXYHMM-DEDYPNTBSA-N
XLogP5.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.65
LogP ≤ 55.84
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

7-[4-chloro-2-(3,7-dimethyloctyl)-2-hydroxy-5-oxocyclopent-3-en-1-ylidene]heptanoic acid
CID 54025058
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 7-(2-hydroxy-2-methyl-4-methylsulfinyl-5-oxocyclopent-3-en-1-ylidene)heptanoate
CID 54194880
methyl 21-methyldocosanoate
CID 14178788
methyl (4S)-4,13-dimethyltetradecanoate
CID 169491618
methyl 4,11-dimethyldodecanoate
CID 139586473
methyl (E)-15-methylhexadec-11-enoate
CID 5364661
methyl 14-methylpentadec-10-enoate
CID 118599301
dimethyl 4-methyltetradecanedioate
CID 87116988
methyl 7-hydroxy-7-(2-hydroxy-2-methyl-4-methylsulfanyl-5-oxocyclopent-3-en-1-yl)heptanoate
CID 19897159
methyl 9,13-dimethylpentadecanoate
CID 162457550
methyl 11-[11,20,25,34,39-pentakis(3,7-dimethyloctyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39-henicosaenyl]undecanoate
CID 101344941

Frequently Asked Questions

What is the IUPAC name of methyl (7Z)-7-[2-(3,7-dimethyloctyl)-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-ylidene]heptanoate?
The IUPAC name of methyl (7Z)-7-[2-(3,7-dimethyloctyl)-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-ylidene]heptanoate (CID 15728585) is methyl (7Z)-7-[2-(3,7-dimethyloctyl)-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-ylidene]heptanoate.
What is the SMILES notation for methyl (7Z)-7-[2-(3,7-dimethyloctyl)-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-ylidene]heptanoate?
The canonical SMILES for methyl (7Z)-7-[2-(3,7-dimethyloctyl)-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-ylidene]heptanoate is COC(=O)CCCCC/C=C1\C(=O)C(SC)=CC1(O)CCC(C)CCCC(C)C.
What is the InChIKey of methyl (7Z)-7-[2-(3,7-dimethyloctyl)-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-ylidene]heptanoate?
The InChIKey is SLAJWABCSXYHMM-DEDYPNTBSA-N. The full InChI is InChI=1S/C24H40O4S/c1-18(2)11-10-12-19(3)15-16-24(27)17-21(29-5)23(26)20(24)13-8-6-7-9-14-22(25)28-4/h13,17-19,27H,6-12,14-16H2,1-5H3/b20-13+.
What are the key properties of methyl (7Z)-7-[2-(3,7-dimethyloctyl)-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-ylidene]heptanoate?
methyl (7Z)-7-[2-(3,7-dimethyloctyl)-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-ylidene]heptanoate has a molecular weight of 424.65 g/mol, XLogP of 5.84, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7Z)-7-[2-(3,7-dimethyloctyl)-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-ylidene]heptanoate is sourced from PubChem (CID 15728585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).