ethyl 4-methyl-4-octylsulfanyl-3-oxopentanoate

C16H30O3S — CID 88824316

IUPACethyl 4-methyl-4-octylsulfanyl-3-oxopentanoate
SMILESCCCCCCCCSC(C)(C)C(=O)CC(=O)OCC
InChIInChI=1S/C16H30O3S/c1-5-7-8-9-10-11-12-20-16(3,4)14(17)13-15(18)19-6-2/h5-13H2,1-4H3
InChIKeyDQNNMHNJKWKABN-UHFFFAOYSA-N
MW302.48 g/mol
LogP4.38
Rot. Bonds12

About ethyl 4-methyl-4-octylsulfanyl-3-oxopentanoate

ethyl 4-methyl-4-octylsulfanyl-3-oxopentanoate (PubChem CID 88824316) has the molecular formula C16H30O3S and a molecular weight of 302.48 g/mol. Its IUPAC name is ethyl 4-methyl-4-octylsulfanyl-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 4-methyl-4-octylsulfanyl-3-oxopentanoate
PubChem CID88824316
Molecular FormulaC16H30O3S
Molecular Weight302.48 g/mol
Exact Mass302.19
IUPAC Nameethyl 4-methyl-4-octylsulfanyl-3-oxopentanoate
SMILESCCCCCCCCSC(C)(C)C(=O)CC(=O)OCC
InChIInChI=1S/C16H30O3S/c1-5-7-8-9-10-11-12-20-16(3,4)14(17)13-15(18)19-6-2/h5-13H2,1-4H3
InChIKeyDQNNMHNJKWKABN-UHFFFAOYSA-N
XLogP4.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.48
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 4-methyl-4-octylsulfanyl-3-oxopentanoate?
The IUPAC name of ethyl 4-methyl-4-octylsulfanyl-3-oxopentanoate (CID 88824316) is ethyl 4-methyl-4-octylsulfanyl-3-oxopentanoate.
What is the SMILES notation for ethyl 4-methyl-4-octylsulfanyl-3-oxopentanoate?
The canonical SMILES for ethyl 4-methyl-4-octylsulfanyl-3-oxopentanoate is CCCCCCCCSC(C)(C)C(=O)CC(=O)OCC.
What is the InChIKey of ethyl 4-methyl-4-octylsulfanyl-3-oxopentanoate?
The InChIKey is DQNNMHNJKWKABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3S/c1-5-7-8-9-10-11-12-20-16(3,4)14(17)13-15(18)19-6-2/h5-13H2,1-4H3.
What are the key properties of ethyl 4-methyl-4-octylsulfanyl-3-oxopentanoate?
ethyl 4-methyl-4-octylsulfanyl-3-oxopentanoate has a molecular weight of 302.48 g/mol, XLogP of 4.38, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-4-octylsulfanyl-3-oxopentanoate is sourced from PubChem (CID 88824316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).