methyl 3-butanoyl-6-[2-(2-ethylsulfanylethylsulfanyl)propyl]-2,4-dioxocyclohexane-1-carboxylate

C19H30O5S2 — CID 13259250

IUPACmethyl 3-butanoyl-6-[2-(2-ethylsulfanylethylsulfanyl)propyl]-2,4-dioxocyclohexane-1-carboxylate
SMILESCCCC(=O)C1C(=O)CC(CC(C)SCCSCC)C(C(=O)OC)C1=O
InChIInChI=1S/C19H30O5S2/c1-5-7-14(20)17-15(21)11-13(16(18(17)22)19(23)24-4)10-12(3)26-9-8-25-6-2/h12-13,16-17H,5-11H2,1-4H3
InChIKeyGGLMZHADIISGJW-UHFFFAOYSA-N
MW402.58 g/mol
LogP3.18
Rot. Bonds11

About methyl 3-butanoyl-6-[2-(2-ethylsulfanylethylsulfanyl)propyl]-2,4-dioxocyclohexane-1-carboxylate

methyl 3-butanoyl-6-[2-(2-ethylsulfanylethylsulfanyl)propyl]-2,4-dioxocyclohexane-1-carboxylate (PubChem CID 13259250) has the molecular formula C19H30O5S2 and a molecular weight of 402.58 g/mol. Its IUPAC name is methyl 3-butanoyl-6-[2-(2-ethylsulfanylethylsulfanyl)propyl]-2,4-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-butanoyl-6-[2-(2-ethylsulfanylethylsulfanyl)propyl]-2,4-dioxocyclohexane-1-carboxylate
PubChem CID13259250
Molecular FormulaC19H30O5S2
Molecular Weight402.58 g/mol
Exact Mass402.15
IUPAC Namemethyl 3-butanoyl-6-[2-(2-ethylsulfanylethylsulfanyl)propyl]-2,4-dioxocyclohexane-1-carboxylate
SMILESCCCC(=O)C1C(=O)CC(CC(C)SCCSCC)C(C(=O)OC)C1=O
InChIInChI=1S/C19H30O5S2/c1-5-7-14(20)17-15(21)11-13(16(18(17)22)19(23)24-4)10-12(3)26-9-8-25-6-2/h12-13,16-17H,5-11H2,1-4H3
InChIKeyGGLMZHADIISGJW-UHFFFAOYSA-N
XLogP3.18
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-butanoyl-6-[2-(2-ethylsulfanylethylsulfanyl)propyl]-2,4-dioxocyclohexane-1-carboxylate?
The IUPAC name of methyl 3-butanoyl-6-[2-(2-ethylsulfanylethylsulfanyl)propyl]-2,4-dioxocyclohexane-1-carboxylate (CID 13259250) is methyl 3-butanoyl-6-[2-(2-ethylsulfanylethylsulfanyl)propyl]-2,4-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-butanoyl-6-[2-(2-ethylsulfanylethylsulfanyl)propyl]-2,4-dioxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-butanoyl-6-[2-(2-ethylsulfanylethylsulfanyl)propyl]-2,4-dioxocyclohexane-1-carboxylate is CCCC(=O)C1C(=O)CC(CC(C)SCCSCC)C(C(=O)OC)C1=O.
What is the InChIKey of methyl 3-butanoyl-6-[2-(2-ethylsulfanylethylsulfanyl)propyl]-2,4-dioxocyclohexane-1-carboxylate?
The InChIKey is GGLMZHADIISGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5S2/c1-5-7-14(20)17-15(21)11-13(16(18(17)22)19(23)24-4)10-12(3)26-9-8-25-6-2/h12-13,16-17H,5-11H2,1-4H3.
What are the key properties of methyl 3-butanoyl-6-[2-(2-ethylsulfanylethylsulfanyl)propyl]-2,4-dioxocyclohexane-1-carboxylate?
methyl 3-butanoyl-6-[2-(2-ethylsulfanylethylsulfanyl)propyl]-2,4-dioxocyclohexane-1-carboxylate has a molecular weight of 402.58 g/mol, XLogP of 3.18, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butanoyl-6-[2-(2-ethylsulfanylethylsulfanyl)propyl]-2,4-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 13259250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).